5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

C29H38ClN11O2S — CID 155688667

IUPAC5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4Cl)cn3)c(C)n2)CC1
InChIInChI=1S/C29H38ClN11O2S/c1-4-38-11-13-39(14-12-38)18-24-5-6-26(21(2)34-24)41-17-22(15-33-41)28-25(30)16-31-29(36-28)35-23-7-9-40(10-8-23)44(42,43)27-19-37(3)20-32-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,31,35,36)
InChIKeyVEMFDQLYPGFZQW-UHFFFAOYSA-N
MW640.22 g/mol
LogP2.82
Rot. Bonds9

About 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 155688667) has the molecular formula C29H38ClN11O2S and a molecular weight of 640.22 g/mol. Its IUPAC name is 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID155688667
Molecular FormulaC29H38ClN11O2S
Molecular Weight640.22 g/mol
Exact Mass639.26
IUPAC Name5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4Cl)cn3)c(C)n2)CC1
InChIInChI=1S/C29H38ClN11O2S/c1-4-38-11-13-39(14-12-38)18-24-5-6-26(21(2)34-24)41-17-22(15-33-41)28-25(30)16-31-29(36-28)35-23-7-9-40(10-8-23)44(42,43)27-19-37(3)20-32-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,31,35,36)
InChIKeyVEMFDQLYPGFZQW-UHFFFAOYSA-N
XLogP2.82
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 155688667) is 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is CCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4Cl)cn3)c(C)n2)CC1.
What is the InChIKey of 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is VEMFDQLYPGFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN11O2S/c1-4-38-11-13-39(14-12-38)18-24-5-6-26(21(2)34-24)41-17-22(15-33-41)28-25(30)16-31-29(36-28)35-23-7-9-40(10-8-23)44(42,43)27-19-37(3)20-32-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,31,35,36).
What are the key properties of 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 640.22 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155688667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).