trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H27N7O — CID 135344977

IUPACtrans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(Cc2ccccc2)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H27N7O/c1-17-8-9-31-24(10-18-6-4-3-5-7-18)27(17)25-11-19-12-26(32-15-23(19)28(30)34-25)35-29(37)22-13-21(22)20-14-33-36(2)16-20/h3-9,11-12,14-16,21-22H,10,13H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m0/s1
InChIKeyLOBQDHBQZZLENJ-FCHUYYIVSA-N
MW489.58 g/mol
LogP4.65
Rot. Bonds6

About trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344977) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344977
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Nametrans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc(Cc2ccccc2)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H27N7O/c1-17-8-9-31-24(10-18-6-4-3-5-7-18)27(17)25-11-19-12-26(32-15-23(19)28(30)34-25)35-29(37)22-13-21(22)20-14-33-36(2)16-20/h3-9,11-12,14-16,21-22H,10,13H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m0/s1
InChIKeyLOBQDHBQZZLENJ-FCHUYYIVSA-N
XLogP4.65
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344977) is trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccnc(Cc2ccccc2)c1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is LOBQDHBQZZLENJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H27N7O/c1-17-8-9-31-24(10-18-6-4-3-5-7-18)27(17)25-11-19-12-26(32-15-23(19)28(30)34-25)35-29(37)22-13-21(22)20-14-33-36(2)16-20/h3-9,11-12,14-16,21-22H,10,13H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).