2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C27H27N5O3 — CID 170971525

IUPAC2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC(c4cccnc4)C3)c(C)c(=O)n2c1
InChIInChI=1S/C27H27N5O3/c1-16-11-22(18(3)29-23-9-5-4-8-21(23)27(34)35)25-30-24(17(2)26(33)32(25)13-16)31-14-20(15-31)19-7-6-10-28-12-19/h4-13,18,20,29H,14-15H2,1-3H3,(H,34,35)/t18-/m1/s1
InChIKeyVDOKONUHTDVIDE-GOSISDBHSA-N
MW469.55 g/mol
LogP4.18
Rot. Bonds6

About 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971525) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971525
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC(c4cccnc4)C3)c(C)c(=O)n2c1
InChIInChI=1S/C27H27N5O3/c1-16-11-22(18(3)29-23-9-5-4-8-21(23)27(34)35)25-30-24(17(2)26(33)32(25)13-16)31-14-20(15-31)19-7-6-10-28-12-19/h4-13,18,20,29H,14-15H2,1-3H3,(H,34,35)/t18-/m1/s1
InChIKeyVDOKONUHTDVIDE-GOSISDBHSA-N
XLogP4.18
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971509
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
2-[[(1R)-1-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971626
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[1-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971572
2-[1-[2-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971208
2-[1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
2-[[(1R)-1-[2-(3-hydroxy-6-azaspiro[3.5]nonan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971242
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211071

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971525) is 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC(c4cccnc4)C3)c(C)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is VDOKONUHTDVIDE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-16-11-22(18(3)29-23-9-5-4-8-21(23)27(34)35)25-30-24(17(2)26(33)32(25)13-16)31-14-20(15-31)19-7-6-10-28-12-19/h4-13,18,20,29H,14-15H2,1-3H3,(H,34,35)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 469.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-3-ylazetidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).