trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide

C23H21ClN6O — CID 163277928

IUPACtrans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
SMILESN#CC1CCN(c2cc3cc(NC(=O)[C@@H]4C[C@H]4c4cncnc4)ncc3cc2Cl)CC1
InChIInChI=1S/C23H21ClN6O/c24-20-5-16-12-28-22(29-23(31)19-8-18(19)17-10-26-13-27-11-17)7-15(16)6-21(20)30-3-1-14(9-25)2-4-30/h5-7,10-14,18-19H,1-4,8H2,(H,28,29,31)/t18-,19+/m0/s1
InChIKeyKVHYYBFHPMONCA-RBUKOAKNSA-N
MW432.92 g/mol
LogP4.16
Rot. Bonds4

About trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide (PubChem CID 163277928) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
PubChem CID163277928
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Nametrans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
SMILESN#CC1CCN(c2cc3cc(NC(=O)[C@@H]4C[C@H]4c4cncnc4)ncc3cc2Cl)CC1
InChIInChI=1S/C23H21ClN6O/c24-20-5-16-12-28-22(29-23(31)19-8-18(19)17-10-26-13-27-11-17)7-15(16)6-21(20)30-3-1-14(9-25)2-4-30/h5-7,10-14,18-19H,1-4,8H2,(H,28,29,31)/t18-,19+/m0/s1
InChIKeyKVHYYBFHPMONCA-RBUKOAKNSA-N
XLogP4.16
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[7-chloro-6-(4-cyano-4-methylpiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide
CID 163277676
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
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 163277481
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
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
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-(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
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
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]oxolane-2-carboxamide
CID 164514529
(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536464
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide (CID 163277928) is trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide is N#CC1CCN(c2cc3cc(NC(=O)[C@@H]4C[C@H]4c4cncnc4)ncc3cc2Cl)CC1.
What is the InChIKey of trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
The InChIKey is KVHYYBFHPMONCA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H21ClN6O/c24-20-5-16-12-28-22(29-23(31)19-8-18(19)17-10-26-13-27-11-17)7-15(16)6-21(20)30-3-1-14(9-25)2-4-30/h5-7,10-14,18-19H,1-4,8H2,(H,28,29,31)/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[7-chloro-6-(4-cyanopiperidin-1-yl)isoquinolin-3-yl]-2-pyrimidin-5-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).