(4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C50H62F6N12O6 — CID 87106919

About (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

(4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 87106919) has the molecular formula C50H62F6N12O6 and a molecular weight of 1041.11 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 87106919
• Molecular Formula: C50H62F6N12O6
• Molecular Weight: 1041.11 g/mol
• Exact Mass: 1040.48
• IUPAC Name: (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F.COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/2C25H31F3N6O3/c2*1-37-23-20(25(26,27)28)10-17(11-29-23)33-9-7-21-19(13-33)22(31-14-30-21)32-16-6-8-34(12-16)24(36)15-2-4-18(35)5-3-15/h2*10-11,14-16,18,35H,2-9,12-13H2,1H3,(H,30,31,32)/t2*15?,16-,18?/m00/s1
• InChIKey: HEHUEAFAFROWQP-IZXQCOSSSA-N
• XLogP: 6.05
• TPSA: 207.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 87106919) is (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F.COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is HEHUEAFAFROWQP-IZXQCOSSSA-N. The full InChI is InChI=1S/2C25H31F3N6O3/c2*1-37-23-20(25(26,27)28)10-17(11-29-23)33-9-7-21-19(13-33)22(31-14-30-21)32-16-6-8-34(12-16)24(36)15-2-4-18(35)5-3-15/h2*10-11,14-16,18,35H,2-9,12-13H2,1H3,(H,30,31,32)/t2*15?,16-,18?/m00/s1.

What are the key properties of (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?

(4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 1041.11 g/mol, XLogP of 6.05, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87106919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).