3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide

C99H100N22O15 — CID 157383350

About 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide

3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide (PubChem CID 157383350) has the molecular formula C99H100N22O15 and a molecular weight of 1838.03 g/mol. Its IUPAC name is 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide
• PubChem CID: 157383350
• Molecular Formula: C99H100N22O15
• Molecular Weight: 1838.03 g/mol
• Exact Mass: 1836.77
• IUPAC Name: 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide
• SMILES: CNC(=O)c1ccc(Cc2nc(OC3COC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4cnn(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Cc1nc2c(c(OC3CCOC3)n1)C(c1ccncc1)=CC2
• InChI: InChI=1S/C27H25N5O5.C27H28N4O3.C25H26N6O4.C20H21N7O3/c1-14-30-20-7-6-15(8-22(20)36-14)19-11-29-25-24(19)27(37-18-12-35-13-18)32-23(31-25)10-16-4-5-17(26(33)28-2)9-21(16)34-3;1-17-14-20(27(32)31(2)3)5-4-19(17)15-24-29-23-7-6-22(18-8-11-28-12-9-18)25(23)26(30-24)34-21-10-13-33-16-21;1-14-10-15(6-8-27-14)18-12-28-22-21(18)24(35-17-7-9-34-13-17)31-25(30-22)29-19-5-4-16(23(32)26-2)11-20(19)33-3;1-21-18(28)11-5-6-14(15(7-11)29-3)24-20-25-17-16(19(26-20)30-4)13(9-22-17)12-8-23-27(2)10-12/h4-9,11,18H,10,12-13H2,1-3H3,(H,28,33)(H,29,31,32);4-6,8-9,11-12,14,21H,7,10,13,15-16H2,1-3H3;4-6,8,10-12,17H,7,9,13H2,1-3H3,(H,26,32)(H2,28,29,30,31);5-10H,1-4H3,(H,21,28)(H2,22,24,25,26)/t;;17-;/m..0./s1
• InChIKey: BLDKZCVZDIWWOA-CDWTUIBGSA-N
• XLogP: 13.53
• TPSA: 444.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.03
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide?

The IUPAC name of 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide (CID 157383350) is 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide.

What is the SMILES notation for 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide?

The canonical SMILES for 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide is CNC(=O)c1ccc(Cc2nc(OC3COC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4cnn(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Cc1nc2c(c(OC3CCOC3)n1)C(c1ccncc1)=CC2.

What is the InChIKey of 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide?

The InChIKey is BLDKZCVZDIWWOA-CDWTUIBGSA-N. The full InChI is InChI=1S/C27H25N5O5.C27H28N4O3.C25H26N6O4.C20H21N7O3/c1-14-30-20-7-6-15(8-22(20)36-14)19-11-29-25-24(19)27(37-18-12-35-13-18)32-23(31-25)10-16-4-5-17(26(33)28-2)9-21(16)34-3;1-17-14-20(27(32)31(2)3)5-4-19(17)15-24-29-23-7-6-22(18-8-11-28-12-9-18)25(23)26(30-24)34-21-10-13-33-16-21;1-14-10-15(6-8-27-14)18-12-28-22-21(18)24(35-17-7-9-34-13-17)31-25(30-22)29-19-5-4-16(23(32)26-2)11-20(19)33-3;1-21-18(28)11-5-6-14(15(7-11)29-3)24-20-25-17-16(19(26-20)30-4)13(9-22-17)12-8-23-27(2)10-12/h4-9,11,18H,10,12-13H2,1-3H3,(H,28,33)(H,29,31,32);4-6,8-9,11-12,14,21H,7,10,13,15-16H2,1-3H3;4-6,8,10-12,17H,7,9,13H2,1-3H3,(H,26,32)(H2,28,29,30,31);5-10H,1-4H3,(H,21,28)(H2,22,24,25,26)/t;;17-;/m..0./s1.

What are the key properties of 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide?

3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide has a molecular weight of 1838.03 g/mol, XLogP of 13.53, 26 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-methoxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[4-(oxolan-3-yloxy)-5-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-2-yl]methyl]benzamide is sourced from PubChem (CID 157383350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).