6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid

C25H28ClN5O3 — CID 170173895

IUPAC6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C3CC3)c(=O)c2c1
InChIInChI=1S/C25H28ClN5O3/c1-14-12-17(15(2)27-19-8-9-20(26)28-22(19)24(33)34)21-18(13-14)23(32)31(16-6-7-16)25(29-21)30-10-4-3-5-11-30/h8-9,12-13,15-16,27H,3-7,10-11H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyNRFWHJSTNBPWOC-OAHLLOKOSA-N
MW481.98 g/mol
LogP4.95
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173895) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid
PubChem CID170173895
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C3CC3)c(=O)c2c1
InChIInChI=1S/C25H28ClN5O3/c1-14-12-17(15(2)27-19-8-9-20(26)28-22(19)24(33)34)21-18(13-14)23(32)31(16-6-7-16)25(29-21)30-10-4-3-5-11-30/h8-9,12-13,15-16,27H,3-7,10-11H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyNRFWHJSTNBPWOC-OAHLLOKOSA-N
XLogP4.95
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 169154789
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]-N-methylsulfanylpyridine-2-carboxamide
CID 176692268
6-chloro-3-[[(1R)-1-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408
3-[[(1R)-1-[2-(5-acetyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 176864361
3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 170128940
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876285
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5-propan-2-yloxycarbonyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864353
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[(3R)-3-methyl-4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864676

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid (CID 170173895) is 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)n(C3CC3)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is NRFWHJSTNBPWOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-14-12-17(15(2)27-19-8-9-20(26)28-22(19)24(33)34)21-18(13-14)23(32)31(16-6-7-16)25(29-21)30-10-4-3-5-11-30/h8-9,12-13,15-16,27H,3-7,10-11H2,1-2H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 481.98 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-(3-cyclopropyl-6-methyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).