trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H26N8O — CID 135343350

IUPACtrans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(-c2ccnn2C)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/C27H26N8O/c1-15-4-6-29-26(23-5-7-31-35(23)3)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)33-27(36)20-11-19(20)18-12-32-34(2)14-18/h4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,33,36)/t19-,20+/m1/s1
InChIKeyISUIOHXJZXJMHH-UXHICEINSA-N
MW478.56 g/mol
LogP4.06
Rot. Bonds5

About trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135343350) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135343350
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(-c2ccnn2C)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/C27H26N8O/c1-15-4-6-29-26(23-5-7-31-35(23)3)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)33-27(36)20-11-19(20)18-12-32-34(2)14-18/h4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,33,36)/t19-,20+/m1/s1
InChIKeyISUIOHXJZXJMHH-UXHICEINSA-N
XLogP4.06
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135343350) is trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccnc(-c2ccnn2C)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ISUIOHXJZXJMHH-UXHICEINSA-N. The full InChI is InChI=1S/C27H26N8O/c1-15-4-6-29-26(23-5-7-31-35(23)3)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)33-27(36)20-11-19(20)18-12-32-34(2)14-18/h4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,33,36)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(2-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).