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

C22H21N7O — CID 135344805

IUPACtrans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C22H21N7O/c1-12-3-4-24-9-17(12)19-5-13-6-20(25-10-18(13)21(23)27-19)28-22(30)16-7-15(16)14-8-26-29(2)11-14/h3-6,8-11,15-16H,7H2,1-2H3,(H2,23,27)(H,25,28,30)/t15-,16+/m1/s1
InChIKeyRCQKCIULOZQHFR-CVEARBPZSA-N
MW399.46 g/mol
LogP3.06
Rot. Bonds4

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

trans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344805) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(4-methyl-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-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344805
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Nametrans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/C22H21N7O/c1-12-3-4-24-9-17(12)19-5-13-6-20(25-10-18(13)21(23)27-19)28-22(30)16-7-15(16)14-8-26-29(2)11-14/h3-6,8-11,15-16H,7H2,1-2H3,(H2,23,27)(H,25,28,30)/t15-,16+/m1/s1
InChIKeyRCQKCIULOZQHFR-CVEARBPZSA-N
XLogP3.06
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(4-methyl-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-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344805) is trans-(1S,2S)-N-[8-amino-6-(4-methyl-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-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-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1-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-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is RCQKCIULOZQHFR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H21N7O/c1-12-3-4-24-9-17(12)19-5-13-6-20(25-10-18(13)21(23)27-19)28-22(30)16-7-15(16)14-8-26-29(2)11-14/h3-6,8-11,15-16H,7H2,1-2H3,(H2,23,27)(H,25,28,30)/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).