6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C30H27ClN8O3 — CID 170971656

IUPAC6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(C#N)cc4)C[C@@H]3C)c(C#N)c(=O)n2c1
InChIInChI=1S/C30H27ClN8O3/c1-17-12-22(19(3)34-24-8-9-25(31)35-26(24)30(41)42)27-36-28(23(14-33)29(40)39(27)15-17)38-11-10-37(16-18(38)2)21-6-4-20(13-32)5-7-21/h4-9,12,15,18-19,34H,10-11,16H2,1-3H3,(H,41,42)/t18-,19+/m0/s1
InChIKeyHVSVDSQWAQRTFY-RBUKOAKNSA-N
MW583.05 g/mol
LogP4.38
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170971656) has the molecular formula C30H27ClN8O3 and a molecular weight of 583.05 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID170971656
Molecular FormulaC30H27ClN8O3
Molecular Weight583.05 g/mol
Exact Mass582.19
IUPAC Name6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(C#N)cc4)C[C@@H]3C)c(C#N)c(=O)n2c1
InChIInChI=1S/C30H27ClN8O3/c1-17-12-22(19(3)34-24-8-9-25(31)35-26(24)30(41)42)27-36-28(23(14-33)29(40)39(27)15-17)38-11-10-37(16-18(38)2)21-6-4-20(13-32)5-7-21/h4-9,12,15,18-19,34H,10-11,16H2,1-3H3,(H,41,42)/t18-,19+/m0/s1
InChIKeyHVSVDSQWAQRTFY-RBUKOAKNSA-N
XLogP4.38
TPSA150.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.05
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170971656) is 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(C#N)cc4)C[C@@H]3C)c(C#N)c(=O)n2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is HVSVDSQWAQRTFY-RBUKOAKNSA-N. The full InChI is InChI=1S/C30H27ClN8O3/c1-17-12-22(19(3)34-24-8-9-25(31)35-26(24)30(41)42)27-36-28(23(14-33)29(40)39(27)15-17)38-11-10-37(16-18(38)2)21-6-4-20(13-32)5-7-21/h4-9,12,15,18-19,34H,10-11,16H2,1-3H3,(H,41,42)/t18-,19+/m0/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 583.05 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2S)-4-(4-cyanophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170971656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).