[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

C25H21N7O — CID 67293112

IUPAC[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESN[C@H]1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)C1
InChIInChI=1S/C25H21N7O/c26-17-8-10-32(14-17)22-6-5-20-24(30-22)31-25(29-20)23(33)15-7-9-28-21(11-15)19-13-27-12-16-3-1-2-4-18(16)19/h1-7,9,11-13,17H,8,10,14,26H2,(H,29,30,31)/t17-/m0/s1
InChIKeyPYBSHLCAIKKUAT-KRWDZBQOSA-N
MW435.49 g/mol
LogP3.34
Rot. Bonds4

About [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (PubChem CID 67293112) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
PubChem CID67293112
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESN[C@H]1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)C1
InChIInChI=1S/C25H21N7O/c26-17-8-10-32(14-17)22-6-5-20-24(30-22)31-25(29-20)23(33)15-7-9-28-21(11-15)19-13-27-12-16-3-1-2-4-18(16)19/h1-7,9,11-13,17H,8,10,14,26H2,(H,29,30,31)/t17-/m0/s1
InChIKeyPYBSHLCAIKKUAT-KRWDZBQOSA-N
XLogP3.34
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (CID 67293112) is [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.
What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is N[C@H]1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)C1.
What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The InChIKey is PYBSHLCAIKKUAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21N7O/c26-17-8-10-32(14-17)22-6-5-20-24(30-22)31-25(29-20)23(33)15-7-9-28-21(11-15)19-13-27-12-16-3-1-2-4-18(16)19/h1-7,9,11-13,17H,8,10,14,26H2,(H,29,30,31)/t17-/m0/s1.
What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone has a molecular weight of 435.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is sourced from PubChem (CID 67293112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).