1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C36H39ClN8O — CID 89309568

IUPAC1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NCl)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C36H39ClN8O/c1-35(2,3)34(46)44-21-19-43(20-22-44)27-8-4-7-24(23-27)29-14-15-30-33(40-29)45(32(41-30)28-9-5-18-39-31(28)38)26-12-10-25(11-13-26)36(42-37)16-6-17-36/h4-5,7-15,18,23,42H,6,16-17,19-22H2,1-3H3,(H2,38,39)
InChIKeyKRHKXKHJDOKANI-UHFFFAOYSA-N
MW635.22 g/mol
LogP6.55
Rot. Bonds6

About 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 89309568) has the molecular formula C36H39ClN8O and a molecular weight of 635.22 g/mol. Its IUPAC name is 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID89309568
Molecular FormulaC36H39ClN8O
Molecular Weight635.22 g/mol
Exact Mass634.29
IUPAC Name1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NCl)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C36H39ClN8O/c1-35(2,3)34(46)44-21-19-43(20-22-44)27-8-4-7-24(23-27)29-14-15-30-33(40-29)45(32(41-30)28-9-5-18-39-31(28)38)26-12-10-25(11-13-26)36(42-37)16-6-17-36/h4-5,7-15,18,23,42H,6,16-17,19-22H2,1-3H3,(H2,38,39)
InChIKeyKRHKXKHJDOKANI-UHFFFAOYSA-N
XLogP6.55
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.22
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 89309568) is 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NCl)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KRHKXKHJDOKANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN8O/c1-35(2,3)34(46)44-21-19-43(20-22-44)27-8-4-7-24(23-27)29-14-15-30-33(40-29)45(32(41-30)28-9-5-18-39-31(28)38)26-12-10-25(11-13-26)36(42-37)16-6-17-36/h4-5,7-15,18,23,42H,6,16-17,19-22H2,1-3H3,(H2,38,39).
What are the key properties of 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 635.22 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 89309568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).