1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

C20H28N6O2 — CID 97134698

IUPAC1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCOc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)ncn1
InChIInChI=1S/C20H28N6O2/c1-20(2)9-15(24-17-8-18(28-3)23-12-22-17)14-11-21-19(25-16(14)10-20)26-6-4-13(27)5-7-26/h8,11-13,15,27H,4-7,9-10H2,1-3H3,(H,22,23,24)/t15-/m0/s1
InChIKeyNRTDVXURQLLHQH-HNNXBMFYSA-N
MW384.48 g/mol
LogP2.36
Rot. Bonds4

About 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 97134698) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
PubChem CID97134698
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCOc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)ncn1
InChIInChI=1S/C20H28N6O2/c1-20(2)9-15(24-17-8-18(28-3)23-12-22-17)14-11-21-19(25-16(14)10-20)26-6-4-13(27)5-7-26/h8,11-13,15,27H,4-7,9-10H2,1-3H3,(H,22,23,24)/t15-/m0/s1
InChIKeyNRTDVXURQLLHQH-HNNXBMFYSA-N
XLogP2.36
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 97134698) is 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is COc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)ncn1.
What is the InChIKey of 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The InChIKey is NRTDVXURQLLHQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2)9-15(24-17-8-18(28-3)23-12-22-17)14-11-21-19(25-16(14)10-20)26-6-4-13(27)5-7-26/h8,11-13,15,27H,4-7,9-10H2,1-3H3,(H,22,23,24)/t15-/m0/s1.
What are the key properties of 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 384.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 97134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).