1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

C22H29FN4O — CID 45230764

IUPAC1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2C(NCc2cccc(F)c2)C1
InChIInChI=1S/C22H29FN4O/c1-22(2)11-19(24-13-15-4-3-5-16(23)10-15)18-14-25-21(26-20(18)12-22)27-8-6-17(28)7-9-27/h3-5,10,14,17,19,24,28H,6-9,11-13H2,1-2H3
InChIKeyWQUIVCNKMFYZMB-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.38
Rot. Bonds4

About 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 45230764) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
PubChem CID45230764
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2C(NCc2cccc(F)c2)C1
InChIInChI=1S/C22H29FN4O/c1-22(2)11-19(24-13-15-4-3-5-16(23)10-15)18-14-25-21(26-20(18)12-22)27-8-6-17(28)7-9-27/h3-5,10,14,17,19,24,28H,6-9,11-13H2,1-2H3
InChIKeyWQUIVCNKMFYZMB-UHFFFAOYSA-N
XLogP3.38
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol with MolForge

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Related Compounds

trans-4-((2-(Butylamino)-5-(5-fluoropyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol
CID 72793605
N-[(1R)-1-(3,4-difluorophenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645250
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645251
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645259
N-[(3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645261
4-[[2-(butylamino)-5-(6-(18F)fluoro-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 168285213
3-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 25033336
N-[3-(4-methoxypiperidin-1-yl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118307532
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369517
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369614
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 119057327
4-[[5-[5-[(Benzylamino)methyl]-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 117849643

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 45230764) is 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is CC1(C)Cc2nc(N3CCC(O)CC3)ncc2C(NCc2cccc(F)c2)C1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The InChIKey is WQUIVCNKMFYZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-22(2)11-19(24-13-15-4-3-5-16(23)10-15)18-14-25-21(26-20(18)12-22)27-8-6-17(28)7-9-27/h3-5,10,14,17,19,24,28H,6-9,11-13H2,1-2H3.
What are the key properties of 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 384.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methylamino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 45230764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).