cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C21H20N6O2 — CID 139468541

IUPACcis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESN#CC[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3CCO)nc(N)c2cn1
InChIInChI=1S/C21H20N6O2/c22-4-1-13-7-15(13)21(29)27-19-9-14-8-18(26-20(23)17(14)11-25-19)16-10-24-5-2-12(16)3-6-28/h2,5,8-11,13,15,28H,1,3,6-7H2,(H2,23,26)(H,25,27,29)/t13-,15-/m0/s1
InChIKeyXIRUMPASWWDDKB-ZFWWWQNUSA-N
MW388.43 g/mol
LogP2.30
Rot. Bonds6

About cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 139468541) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID139468541
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Namecis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESN#CC[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3CCO)nc(N)c2cn1
InChIInChI=1S/C21H20N6O2/c22-4-1-13-7-15(13)21(29)27-19-9-14-8-18(26-20(23)17(14)11-25-19)16-10-24-5-2-12(16)3-6-28/h2,5,8-11,13,15,28H,1,3,6-7H2,(H2,23,26)(H,25,27,29)/t13-,15-/m0/s1
InChIKeyXIRUMPASWWDDKB-ZFWWWQNUSA-N
XLogP2.30
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 139468541) is cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is N#CC[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cnccc3CCO)nc(N)c2cn1.
What is the InChIKey of cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is XIRUMPASWWDDKB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-4-1-13-7-15(13)21(29)27-19-9-14-8-18(26-20(23)17(14)11-25-19)16-10-24-5-2-12(16)3-6-28/h2,5,8-11,13,15,28H,1,3,6-7H2,(H2,23,26)(H,25,27,29)/t13-,15-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).