N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide

C28H27N5O3 — CID 171520674

IUPACN-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(OCCO)c2cc(N)ncc2c1
InChIInChI=1S/C28H27N5O3/c1-17-4-5-21(33-27(35)24-12-20(6-7-31-24)28(2,3)16-29)13-22(17)18-10-19-15-32-26(30)14-23(19)25(11-18)36-9-8-34/h4-7,10-15,34H,8-9H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyPZRMBUOCYABAOI-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide

N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide (PubChem CID 171520674) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
PubChem CID171520674
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(OCCO)c2cc(N)ncc2c1
InChIInChI=1S/C28H27N5O3/c1-17-4-5-21(33-27(35)24-12-20(6-7-31-24)28(2,3)16-29)13-22(17)18-10-19-15-32-26(30)14-23(19)25(11-18)36-9-8-34/h4-7,10-15,34H,8-9H2,1-3H3,(H2,30,32)(H,33,35)
InChIKeyPZRMBUOCYABAOI-UHFFFAOYSA-N
XLogP4.61
TPSA134.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(3-amino-5-fluoroisoquinolin-7-yl)-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 171520610
4-(2-cyanopropan-2-yl)-N-[3-[8-fluoro-7-(methylamino)-1,6-naphthyridin-3-yl]-4-methylphenyl]pyridine-2-carboxamide
CID 171520659
4-(2-cyanopropan-2-yl)-N-[3-[7-[ethyl-[(4-methoxyphenyl)methyl]amino]-1,6-naphthyridin-3-yl]-4-methylphenyl]pyridine-2-carboxamide
CID 167511383
N-[4-chloro-3-[7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 167511512
4-(2-cyanopropan-2-yl)-N-[5-[7-(ethylamino)-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]pyridine-2-carboxamide
CID 167511728
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 171520632
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
4-(2-cyanopropan-2-yl)-N-[5-[7-[(4-methoxyphenyl)methyl-methylamino]-1,6-naphthyridin-3-yl]-6-methyl-3-pyridinyl]pyridine-2-carboxamide
CID 167511464
N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 135133415
4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
CID 168930218
N-[3-[3-amino-5-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565448
N-(3-tert-butyl-4-methylphenyl)-4-(2-hydroxypropan-2-yl)pyridine-2-carboxamide
CID 170149403

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide (CID 171520674) is N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C#N)ccn2)cc1-c1cc(OCCO)c2cc(N)ncc2c1.
What is the InChIKey of N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
The InChIKey is PZRMBUOCYABAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-4-5-21(33-27(35)24-12-20(6-7-31-24)28(2,3)16-29)13-22(17)18-10-19-15-32-26(30)14-23(19)25(11-18)36-9-8-34/h4-7,10-15,34H,8-9H2,1-3H3,(H2,30,32)(H,33,35).
What are the key properties of N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide?
N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-(2-hydroxyethoxy)isoquinolin-7-yl]-4-methylphenyl]-4-(2-cyanopropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 171520674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).