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

C22H30N6O — CID 97138939

IUPAC1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](Nc2cc(C3CC3)ncn2)C1
InChIInChI=1S/C22H30N6O/c1-22(2)10-18(26-20-9-17(14-3-4-14)24-13-25-20)16-12-23-21(27-19(16)11-22)28-7-5-15(29)6-8-28/h9,12-15,18,29H,3-8,10-11H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyAFECAEFUGCAARN-SFHVURJKSA-N
MW394.52 g/mol
LogP3.23
Rot. Bonds4

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

1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 97138939) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
PubChem CID97138939
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](Nc2cc(C3CC3)ncn2)C1
InChIInChI=1S/C22H30N6O/c1-22(2)10-18(26-20-9-17(14-3-4-14)24-13-25-20)16-12-23-21(27-19(16)11-22)28-7-5-15(29)6-8-28/h9,12-15,18,29H,3-8,10-11H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyAFECAEFUGCAARN-SFHVURJKSA-N
XLogP3.23
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 97138939) is 1-[(5S)-5-[(6-cyclopropylpyrimidin-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-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is CC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](Nc2cc(C3CC3)ncn2)C1.
What is the InChIKey of 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The InChIKey is AFECAEFUGCAARN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2)10-18(26-20-9-17(14-3-4-14)24-13-25-20)16-12-23-21(27-19(16)11-22)28-7-5-15(29)6-8-28/h9,12-15,18,29H,3-8,10-11H2,1-2H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 394.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 97138939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).