cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol

C19H27ClN6O3S — CID 169076020

About cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol

cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol (PubChem CID 169076020) has the molecular formula C19H27ClN6O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
• PubChem CID: 169076020
• Molecular Formula: C19H27ClN6O3S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.16
• IUPAC Name: cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
• SMILES: C[C@@]1(O)CCC[C@H]1Nc1nc(Cl)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc12
• InChI: InChI=1S/C19H27ClN6O3S/c1-19(27)7-3-4-14(19)23-17-16-12(10-15(20)24-17)11-21-18(25-16)22-13-5-8-26(9-6-13)30(2,28)29/h10-11,13-14,27H,3-9H2,1-2H3,(H,23,24)(H,21,22,25)/t14-,19-/m1/s1
• InChIKey: YVGHXXLHSFTIGZ-AUUYWEPGSA-N
• XLogP: 2.23
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol?

The IUPAC name of cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol (CID 169076020) is cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol.

What is the SMILES notation for cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol?

The canonical SMILES for cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol is C[C@@]1(O)CCC[C@H]1Nc1nc(Cl)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc12.

What is the InChIKey of cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol?

The InChIKey is YVGHXXLHSFTIGZ-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H27ClN6O3S/c1-19(27)7-3-4-14(19)23-17-16-12(10-15(20)24-17)11-21-18(25-16)22-13-5-8-26(9-6-13)30(2,28)29/h10-11,13-14,27H,3-9H2,1-2H3,(H,23,24)(H,21,22,25)/t14-,19-/m1/s1.

What are the key properties of cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol?

cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol has a molecular weight of 454.98 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol is sourced from PubChem (CID 169076020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).