(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C25H26FN7O2 — CID 135343497

IUPAC(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2cc3cc(NC(=O)[C@@H]4[C@H](C)[C@H]4c4cnn(C)c4)ncc3c(N)c2F)c(C)c1N
InChIInChI=1S/C25H26FN7O2/c1-11-16(8-30-25(35-4)22(11)27)15-5-13-6-18(29-9-17(13)23(28)21(15)26)32-24(34)20-12(2)19(20)14-7-31-33(3)10-14/h5-10,12,19-20H,27-28H2,1-4H3,(H,29,32,34)/t12-,19+,20-/m1/s1
InChIKeyZZARKYJKHVHAKH-OITMNORJSA-N
MW475.53 g/mol
LogP3.64
Rot. Bonds5

About (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135343497) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135343497
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCOc1ncc(-c2cc3cc(NC(=O)[C@@H]4[C@H](C)[C@H]4c4cnn(C)c4)ncc3c(N)c2F)c(C)c1N
InChIInChI=1S/C25H26FN7O2/c1-11-16(8-30-25(35-4)22(11)27)15-5-13-6-18(29-9-17(13)23(28)21(15)26)32-24(34)20-12(2)19(20)14-7-31-33(3)10-14/h5-10,12,19-20H,27-28H2,1-4H3,(H,29,32,34)/t12-,19+,20-/m1/s1
InChIKeyZZARKYJKHVHAKH-OITMNORJSA-N
XLogP3.64
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342716
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
CID 160781873
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 140921651
(1R,2R,3R)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342602
(1S,2R,3S)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344646
tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342846
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;ethane;1-methyl-4-[(2R)-2-methylcyclopropyl]pyrazole
CID 142448066
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]formamide;1-methyl-4-(2-methylcyclopropyl)pyrazole
CID 142448220
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135343497) is (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is COc1ncc(-c2cc3cc(NC(=O)[C@@H]4[C@H](C)[C@H]4c4cnn(C)c4)ncc3c(N)c2F)c(C)c1N.
What is the InChIKey of (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ZZARKYJKHVHAKH-OITMNORJSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-11-16(8-30-25(35-4)22(11)27)15-5-13-6-18(29-9-17(13)23(28)21(15)26)32-24(34)20-12(2)19(20)14-7-31-33(3)10-14/h5-10,12,19-20H,27-28H2,1-4H3,(H,29,32,34)/t12-,19+,20-/m1/s1.
What are the key properties of (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).