5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

C32H41ClN10O2S — CID 155688673

IUPAC5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCc1cc(CN2CCN(CC3CC3)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C32H41ClN10O2S/c1-23-15-25(19-41-13-11-40(12-14-41)18-24-3-4-24)5-6-29(23)43-20-26(16-36-43)31-28(33)17-34-32(38-31)37-27-7-9-42(10-8-27)46(44,45)30-21-39(2)22-35-30/h5-6,15-17,20-22,24,27H,3-4,7-14,18-19H2,1-2H3,(H,34,37,38)
InChIKeyKTWFRMRSGZJRHP-UHFFFAOYSA-N
MW665.27 g/mol
LogP3.82
Rot. Bonds10

About 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 155688673) has the molecular formula C32H41ClN10O2S and a molecular weight of 665.27 g/mol. Its IUPAC name is 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID155688673
Molecular FormulaC32H41ClN10O2S
Molecular Weight665.27 g/mol
Exact Mass664.28
IUPAC Name5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCc1cc(CN2CCN(CC3CC3)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C32H41ClN10O2S/c1-23-15-25(19-41-13-11-40(12-14-41)18-24-3-4-24)5-6-29(23)43-20-26(16-36-43)31-28(33)17-34-32(38-31)37-27-7-9-42(10-8-27)46(44,45)30-21-39(2)22-35-30/h5-6,15-17,20-22,24,27H,3-4,7-14,18-19H2,1-2H3,(H,34,37,38)
InChIKeyKTWFRMRSGZJRHP-UHFFFAOYSA-N
XLogP3.82
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]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-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 155688673) is 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]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-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is Cc1cc(CN2CCN(CC3CC3)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1.
What is the InChIKey of 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is KTWFRMRSGZJRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN10O2S/c1-23-15-25(19-41-13-11-40(12-14-41)18-24-3-4-24)5-6-29(23)43-20-26(16-36-43)31-28(33)17-34-32(38-31)37-27-7-9-42(10-8-27)46(44,45)30-21-39(2)22-35-30/h5-6,15-17,20-22,24,27H,3-4,7-14,18-19H2,1-2H3,(H,34,37,38).
What are the key properties of 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 665.27 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155688673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).