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

C54H52N16O2 — CID 158422438

IUPACtrans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(-c2ccn(C)n2)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1.Cc1ccnc(-c2ccn(C)n2)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/2C27H26N8O/c2*1-15-4-6-29-26(23-5-7-34(2)33-23)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)32-27(36)20-11-19(20)18-12-31-35(3)14-18/h2*4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,32,36)/t2*19-,20+/m11/s1
InChIKeyHAQMORFFPRIJKF-RCCKSCEISA-N
MW957.12 g/mol
LogP8.13
Rot. Bonds10

About trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 158422438) has the molecular formula C54H52N16O2 and a molecular weight of 957.12 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID158422438
Molecular FormulaC54H52N16O2
Molecular Weight957.12 g/mol
Exact Mass956.45
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(-c2ccn(C)n2)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1.Cc1ccnc(-c2ccn(C)n2)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1
InChIInChI=1S/2C27H26N8O/c2*1-15-4-6-29-26(23-5-7-34(2)33-23)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)32-27(36)20-11-19(20)18-12-31-35(3)14-18/h2*4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,32,36)/t2*19-,20+/m11/s1
InChIKeyHAQMORFFPRIJKF-RCCKSCEISA-N
XLogP8.13
TPSA233.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.12
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-(1-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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 158422438) is trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-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-(1-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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccnc(-c2ccn(C)n2)c1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)cc2c1.Cc1ccnc(-c2ccn(C)n2)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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is HAQMORFFPRIJKF-RCCKSCEISA-N. The full InChI is InChI=1S/2C27H26N8O/c2*1-15-4-6-29-26(23-5-7-34(2)33-23)25(15)17-8-16-10-24(30-13-21(16)22(28)9-17)32-27(36)20-11-19(20)18-12-31-35(3)14-18/h2*4-10,12-14,19-20H,11,28H2,1-3H3,(H,30,32,36)/t2*19-,20+/m11/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-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-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 957.12 g/mol, XLogP of 8.13, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-[4-methyl-2-(1-methylpyrazol-3-yl)-3-pyridinyl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158422438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).