N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide

C24H23ClN6O — CID 163277676

IUPACN-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
SMILESCC1(C#N)CCN(c2cc3cc(NC(=O)C4CC4c4cncnc4)ncc3cc2Cl)CC1
InChIInChI=1S/C24H23ClN6O/c1-24(13-26)2-4-31(5-3-24)21-7-15-8-22(29-12-16(15)6-20(21)25)30-23(32)19-9-18(19)17-10-27-14-28-11-17/h6-8,10-12,14,18-19H,2-5,9H2,1H3,(H,29,30,32)
InChIKeyHXPOQIBLMOKQLH-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.55
Rot. Bonds4

About N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide

N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide (PubChem CID 163277676) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
PubChem CID163277676
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC NameN-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
SMILESCC1(C#N)CCN(c2cc3cc(NC(=O)C4CC4c4cncnc4)ncc3cc2Cl)CC1
InChIInChI=1S/C24H23ClN6O/c1-24(13-26)2-4-31(5-3-24)21-7-15-8-22(29-12-16(15)6-20(21)25)30-23(32)19-9-18(19)17-10-27-14-28-11-17/h6-8,10-12,14,18-19H,2-5,9H2,1H3,(H,29,30,32)
InChIKeyHXPOQIBLMOKQLH-UHFFFAOYSA-N
XLogP4.55
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
CID 163277928
N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
CID 170538458
cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
CID 163277919
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 163277808
N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 170538430
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 163277653
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 163277915
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 163277744
trans-(1S,2S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277831
cis-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclobutane-1-carboxamide
CID 163277777
trans-(1R,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 163277650
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
CID 164514552

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide (CID 163277676) is N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide is CC1(C#N)CCN(c2cc3cc(NC(=O)C4CC4c4cncnc4)ncc3cc2Cl)CC1.
What is the InChIKey of N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The InChIKey is HXPOQIBLMOKQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-24(13-26)2-4-31(5-3-24)21-7-15-8-22(29-12-16(15)6-20(21)25)30-23(32)19-9-18(19)17-10-27-14-28-11-17/h6-8,10-12,14,18-19H,2-5,9H2,1H3,(H,29,30,32).
What are the key properties of N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).