trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H29N7O2 — CID 135345388

IUPACtrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2nc(C(C)C)co2)ccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H29N7O2/c1-15(2)25-14-38-29(34-25)17-5-6-20(16(3)7-17)24-8-18-9-26(31-12-23(18)27(30)33-24)35-28(37)22-10-21(22)19-11-32-36(4)13-19/h5-9,11-15,21-22H,10H2,1-4H3,(H2,30,33)(H,31,35,37)/t21-,22+/m1/s1
InChIKeyHYEYTERRHJAZLR-YADHBBJMSA-N
MW507.60 g/mol
LogP5.44
Rot. Bonds6

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

trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135345388) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135345388
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2nc(C(C)C)co2)ccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C29H29N7O2/c1-15(2)25-14-38-29(34-25)17-5-6-20(16(3)7-17)24-8-18-9-26(31-12-23(18)27(30)33-24)35-28(37)22-10-21(22)19-11-32-36(4)13-19/h5-9,11-15,21-22H,10H2,1-4H3,(H2,30,33)(H,31,35,37)/t21-,22+/m1/s1
InChIKeyHYEYTERRHJAZLR-YADHBBJMSA-N
XLogP5.44
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.44
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-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135345388) is trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-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-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cc(-c2nc(C(C)C)co2)ccc1-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-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is HYEYTERRHJAZLR-YADHBBJMSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-15(2)25-14-38-29(34-25)17-5-6-20(16(3)7-17)24-8-18-9-26(31-12-23(18)27(30)33-24)35-28(37)22-10-21(22)19-11-32-36(4)13-19/h5-9,11-15,21-22H,10H2,1-4H3,(H2,30,33)(H,31,35,37)/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 5.44, 6 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-[2-methyl-4-(4-propan-2-yl-1,3-oxazol-2-yl)phenyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135345388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).