trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H27N7O2 — CID 139469149

IUPACtrans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1c(OCc2ccccc2)cncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H27N7O2/c1-17-23(12-31-14-26(17)38-16-18-6-4-3-5-7-18)25-8-19-9-27(32-13-24(19)28(30)34-25)35-29(37)22-10-21(22)20-11-33-36(2)15-20/h3-9,11-15,21-22H,10,16H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m1/s1
InChIKeyXEGFCGBNJFNKAB-YADHBBJMSA-N
MW505.58 g/mol
LogP4.64
Rot. Bonds7

About trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 139469149) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID139469149
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1c(OCc2ccccc2)cncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H27N7O2/c1-17-23(12-31-14-26(17)38-16-18-6-4-3-5-7-18)25-8-19-9-27(32-13-24(19)28(30)34-25)35-29(37)22-10-21(22)20-11-33-36(2)15-20/h3-9,11-15,21-22H,10,16H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m1/s1
InChIKeyXEGFCGBNJFNKAB-YADHBBJMSA-N
XLogP4.64
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 139469149) is trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-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-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1c(OCc2ccccc2)cncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is XEGFCGBNJFNKAB-YADHBBJMSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-17-23(12-31-14-26(17)38-16-18-6-4-3-5-7-18)25-8-19-9-27(32-13-24(19)28(30)34-25)35-29(37)22-10-21(22)20-11-33-36(2)15-20/h3-9,11-15,21-22H,10,16H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-(4-methyl-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.64, 7 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-5-phenylmethoxy-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139469149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).