1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

C21H31N7O — CID 97153479

About 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 97153479) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• PubChem CID: 97153479
• Molecular Formula: C21H31N7O
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.26
• IUPAC Name: 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• SMILES: CNc1nc(C)cc(N[C@@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)n1
• InChI: InChI=1S/C21H31N7O/c1-13-9-18(27-19(22-4)24-13)25-16-10-21(2,3)11-17-15(16)12-23-20(26-17)28-7-5-14(29)6-8-28/h9,12,14,16,29H,5-8,10-11H2,1-4H3,(H2,22,24,25,27)/t16-/m1/s1
• InChIKey: QOANZSYSETYFBH-MRXNPFEDSA-N
• XLogP: 2.70
• TPSA: 99.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?

The IUPAC name of 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 97153479) is 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

What is the SMILES notation for 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?

The canonical SMILES for 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is CNc1nc(C)cc(N[C@@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)n1.

What is the InChIKey of 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?

The InChIKey is QOANZSYSETYFBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N7O/c1-13-9-18(27-19(22-4)24-13)25-16-10-21(2,3)11-17-15(16)12-23-20(26-17)28-7-5-14(29)6-8-28/h9,12,14,16,29H,5-8,10-11H2,1-4H3,(H2,22,24,25,27)/t16-/m1/s1.

What are the key properties of 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?

1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 397.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-7,7-dimethyl-5-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 97153479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).