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

C25H28N8O2 — CID 135344420

IUPACtrans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(CCOCCN)c3)ncc2c(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-2-4-28-12-20(15)22-8-16-9-23(29-13-21(16)24(27)31-22)32-25(34)19-10-18(19)17-11-30-33(14-17)5-7-35-6-3-26/h2,4,8-9,11-14,18-19H,3,5-7,10,26H2,1H3,(H2,27,31)(H,29,32,34)/t18-,19+/m0/s1
InChIKeyTWADHMCFVPOEQQ-RBUKOAKNSA-N
MW472.55 g/mol
LogP2.50
Rot. Bonds9

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

trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 135344420) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID135344420
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Nametrans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(CCOCCN)c3)ncc2c(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-2-4-28-12-20(15)22-8-16-9-23(29-13-21(16)24(27)31-22)32-25(34)19-10-18(19)17-11-30-33(14-17)5-7-35-6-3-26/h2,4,8-9,11-14,18-19H,3,5-7,10,26H2,1H3,(H2,27,31)(H,29,32,34)/t18-,19+/m0/s1
InChIKeyTWADHMCFVPOEQQ-RBUKOAKNSA-N
XLogP2.50
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 135344420) is trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(CCOCCN)c3)ncc2c(N)n1.
What is the InChIKey of trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is TWADHMCFVPOEQQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-15-2-4-28-12-20(15)22-8-16-9-23(29-13-21(16)24(27)31-22)32-25(34)19-10-18(19)17-11-30-33(14-17)5-7-35-6-3-26/h2,4,8-9,11-14,18-19H,3,5-7,10,26H2,1H3,(H2,27,31)(H,29,32,34)/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1-[2-(2-aminoethoxy)ethyl]pyrazol-4-yl]-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135344420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).