1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

C102H95F15N26O2 — CID 165035831

About 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 165035831) has the molecular formula C102H95F15N26O2 and a molecular weight of 2002.03 g/mol. Its IUPAC name is 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
• PubChem CID: 165035831
• Molecular Formula: C102H95F15N26O2
• Molecular Weight: 2002.03 g/mol
• Exact Mass: 2000.79
• IUPAC Name: 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
• SMILES: CN1CC[C@H](Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21.C[C@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.C[C@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.Cc1cc2c(NC3CCN(C)c4ccccc43)ncnc2[nH]1.O[C@@H]1Cc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
• InChI: InChI=1S/2C18H17F3N4.C17H16F3N5.C17H19N5.2C16H13F3N4O/c2*1-10-6-7-11-4-2-3-5-12(11)15(10)25-17-13-8-14(18(19,20)21)24-16(13)22-9-23-17;1-25-7-6-12(10-4-2-3-5-13(10)25)23-15-11-8-14(17(18,19)20)24-16(11)22-9-21-15;1-11-9-13-16(20-11)18-10-19-17(13)21-14-7-8-22(2)15-6-4-3-5-12(14)15;2*17-16(18,19)12-6-10-14(22-12)20-7-21-15(10)23-13-9-4-2-1-3-8(9)5-11(13)24/h2*2-5,8-10,15H,6-7H2,1H3,(H2,22,23,24,25);2-5,8-9,12H,6-7H2,1H3,(H2,21,22,23,24);3-6,9-10,14H,7-8H2,1-2H3,(H2,18,19,20,21);2*1-4,6-7,11,13,24H,5H2,(H2,20,21,22,23)/t10-,15+;10-,15-;12-;;2*11-,13+/m000.10/s1
• InChIKey: NJDMWNJSFNPAKM-FSBQIIERSA-N
• XLogP: 22.75
• TPSA: 368.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.03
LogP ≤ 5	22.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?

The IUPAC name of 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 165035831) is 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.

What is the SMILES notation for 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?

The canonical SMILES for 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is CN1CC[C@H](Nc2ncnc3[nH]c(C(F)(F)F)cc23)c2ccccc21.C[C@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.C[C@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.Cc1cc2c(NC3CCN(C)c4ccccc43)ncnc2[nH]1.O[C@@H]1Cc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.O[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.

What is the InChIKey of 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?

The InChIKey is NJDMWNJSFNPAKM-FSBQIIERSA-N. The full InChI is InChI=1S/2C18H17F3N4.C17H16F3N5.C17H19N5.2C16H13F3N4O/c2*1-10-6-7-11-4-2-3-5-12(11)15(10)25-17-13-8-14(18(19,20)21)24-16(13)22-9-23-17;1-25-7-6-12(10-4-2-3-5-13(10)25)23-15-11-8-14(17(18,19)20)24-16(11)22-9-21-15;1-11-9-13-16(20-11)18-10-19-17(13)21-14-7-8-22(2)15-6-4-3-5-12(14)15;2*17-16(18,19)12-6-10-14(22-12)20-7-21-15(10)23-13-9-4-2-1-3-8(9)5-11(13)24/h2*2-5,8-10,15H,6-7H2,1H3,(H2,22,23,24,25);2-5,8-9,12H,6-7H2,1H3,(H2,21,22,23,24);3-6,9-10,14H,7-8H2,1-2H3,(H2,18,19,20,21);2*1-4,6-7,11,13,24H,5H2,(H2,20,21,22,23)/t10-,15+;10-,15-;12-;;2*11-,13+/m000.10/s1.

What are the key properties of 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?

1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 2002.03 g/mol, XLogP of 22.75, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-4-amine;N-[(1S,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(1R,2S)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(4S)-1-methyl-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine;(1R,2S)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(1S,2R)-1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 165035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).