benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate

C30H27N7O3 — CID 139468950

IUPACbenzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C30H27N7O3/c1-17-8-26(30(39)40-16-18-6-4-3-5-7-18)32-13-23(17)25-9-19-10-27(33-14-24(19)28(31)35-25)36-29(38)22-11-21(22)20-12-34-37(2)15-20/h3-10,12-15,21-22H,11,16H2,1-2H3,(H2,31,35)(H,33,36,38)/t21-,22+/m1/s1
InChIKeyREIOMXAHRGFGAX-YADHBBJMSA-N
MW533.59 g/mol
LogP4.42
Rot. Bonds7

About benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate

benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate (PubChem CID 139468950) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate
PubChem CID139468950
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Namebenzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C30H27N7O3/c1-17-8-26(30(39)40-16-18-6-4-3-5-7-18)32-13-23(17)25-9-19-10-27(33-14-24(19)28(31)35-25)36-29(38)22-11-21(22)20-12-34-37(2)15-20/h3-10,12-15,21-22H,11,16H2,1-2H3,(H2,31,35)(H,33,36,38)/t21-,22+/m1/s1
InChIKeyREIOMXAHRGFGAX-YADHBBJMSA-N
XLogP4.42
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate?
The IUPAC name of benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate (CID 139468950) is benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate.
What is the SMILES notation for benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate?
The canonical SMILES for benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate is Cc1cc(C(=O)OCc2ccccc2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate?
The InChIKey is REIOMXAHRGFGAX-YADHBBJMSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-17-8-26(30(39)40-16-18-6-4-3-5-7-18)32-13-23(17)25-9-19-10-27(33-14-24(19)28(31)35-25)36-29(38)22-11-21(22)20-12-34-37(2)15-20/h3-10,12-15,21-22H,11,16H2,1-2H3,(H2,31,35)(H,33,36,38)/t21-,22+/m1/s1.
What are the key properties of benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate?
benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 139468950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).