(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile

C29H34Cl2N6O3 — CID 177132906

IUPAC(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
SMILESCc1c(CN2CCC[C@@H](C#N)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
InChIInChI=1S/C29H34Cl2N6O3/c1-16(2)37-23(14-36-9-4-5-18(11-32)13-36)17(3)28(39)20-7-6-19(25(31)27(20)37)26-21(30)12-33-29(35-26)34-22-8-10-40-15-24(22)38/h6-7,12,16,18,22,24,38H,4-5,8-10,13-15H2,1-3H3,(H,33,34,35)/t18-,22+,24+/m0/s1
InChIKeyJBIWDSZYDPNSKK-KUWBRRTOSA-N
MW585.54 g/mol
LogP4.95
Rot. Bonds6

About (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile

(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile (PubChem CID 177132906) has the molecular formula C29H34Cl2N6O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
PubChem CID177132906
Molecular FormulaC29H34Cl2N6O3
Molecular Weight585.54 g/mol
Exact Mass584.21
IUPAC Name(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
SMILESCc1c(CN2CCC[C@@H](C#N)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O
InChIInChI=1S/C29H34Cl2N6O3/c1-16(2)37-23(14-36-9-4-5-18(11-32)13-36)17(3)28(39)20-7-6-19(25(31)27(20)37)26-21(30)12-33-29(35-26)34-22-8-10-40-15-24(22)38/h6-7,12,16,18,22,24,38H,4-5,8-10,13-15H2,1-3H3,(H,33,34,35)/t18-,22+,24+/m0/s1
InChIKeyJBIWDSZYDPNSKK-KUWBRRTOSA-N
XLogP4.95
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[[8-fluoro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132747
(3R)-1-[[7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile
CID 177132831
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3,8-dimethyl-1-propan-2-ylquinolin-4-one
CID 177132663
8-chloro-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132863
8-chloro-2-[(3,3-difluoropiperidin-1-yl)methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132828
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-8-fluoro-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132765
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-8-fluoro-2-[(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132843
7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-5-fluoro-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132897
7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-2-(morpholin-4-ylmethyl)-1-propan-2-ylquinolin-4-one
CID 175956224
2-[[(3S,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132824
2-[[(3S,4R)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132671
2-[[(3R,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]methyl]-7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-1-propan-2-ylquinolin-4-one
CID 177132836

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?
The IUPAC name of (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile (CID 177132906) is (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?
The canonical SMILES for (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile is Cc1c(CN2CCC[C@@H](C#N)C2)n(C(C)C)c2c(Cl)c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccc2c1=O.
What is the InChIKey of (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?
The InChIKey is JBIWDSZYDPNSKK-KUWBRRTOSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3/c1-16(2)37-23(14-36-9-4-5-18(11-32)13-36)17(3)28(39)20-7-6-19(25(31)27(20)37)26-21(30)12-33-29(35-26)34-22-8-10-40-15-24(22)38/h6-7,12,16,18,22,24,38H,4-5,8-10,13-15H2,1-3H3,(H,33,34,35)/t18-,22+,24+/m0/s1.
What are the key properties of (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile?
(3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile has a molecular weight of 585.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[8-chloro-7-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-3-methyl-4-oxo-1-propan-2-ylquinolin-2-yl]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 177132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).