4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide

C21H22FN5O — CID 141424326

IUPAC4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide
SMILESCc1nc(N(C2CCN2)[C@@H](C)c2ccc(F)cc2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C21H22FN5O/c1-12(14-6-8-15(22)9-7-14)27(18-10-11-24-18)21-17-5-3-4-16(20(23)28)19(17)25-13(2)26-21/h3-9,12,18,24H,10-11H2,1-2H3,(H2,23,28)/t12-,18?/m0/s1
InChIKeyKXPXNSACFLVJMT-RSXQAXDFSA-N
MW379.44 g/mol
LogP3.06
Rot. Bonds5

About 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide

4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide (PubChem CID 141424326) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide
PubChem CID141424326
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide
SMILESCc1nc(N(C2CCN2)[C@@H](C)c2ccc(F)cc2)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C21H22FN5O/c1-12(14-6-8-15(22)9-7-14)27(18-10-11-24-18)21-17-5-3-4-16(20(23)28)19(17)25-13(2)26-21/h3-9,12,18,24H,10-11H2,1-2H3,(H2,23,28)/t12-,18?/m0/s1
InChIKeyKXPXNSACFLVJMT-RSXQAXDFSA-N
XLogP3.06
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The IUPAC name of 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide (CID 141424326) is 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide.
What is the SMILES notation for 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The canonical SMILES for 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide is Cc1nc(N(C2CCN2)[C@@H](C)c2ccc(F)cc2)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The InChIKey is KXPXNSACFLVJMT-RSXQAXDFSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-12(14-6-8-15(22)9-7-14)27(18-10-11-24-18)21-17-5-3-4-16(20(23)28)19(17)25-13(2)26-21/h3-9,12,18,24H,10-11H2,1-2H3,(H2,23,28)/t12-,18?/m0/s1.
What are the key properties of 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide?
4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azetidin-2-yl-[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxamide is sourced from PubChem (CID 141424326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).