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

C25H31ClN10O2S — CID 155688569

IUPAC5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3Cl)cn2)c(C)n1
InChIInChI=1S/C25H31ClN10O2S/c1-4-27-12-20-5-6-22(17(2)31-20)36-14-18(11-30-36)24-21(26)13-28-25(33-24)32-19-7-9-35(10-8-19)39(37,38)23-15-34(3)16-29-23/h5-6,11,13-16,19,27H,4,7-10,12H2,1-3H3,(H,28,32,33)
InChIKeyPLMCJVQVRSMKLN-UHFFFAOYSA-N
MW571.11 g/mol
LogP2.79
Rot. Bonds9

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

5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 155688569) has the molecular formula C25H31ClN10O2S and a molecular weight of 571.11 g/mol. Its IUPAC name is 5-chloro-4-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID155688569
Molecular FormulaC25H31ClN10O2S
Molecular Weight571.11 g/mol
Exact Mass570.20
IUPAC Name5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3Cl)cn2)c(C)n1
InChIInChI=1S/C25H31ClN10O2S/c1-4-27-12-20-5-6-22(17(2)31-20)36-14-18(11-30-36)24-21(26)13-28-25(33-24)32-19-7-9-35(10-8-19)39(37,38)23-15-34(3)16-29-23/h5-6,11,13-16,19,27H,4,7-10,12H2,1-3H3,(H,28,32,33)
InChIKeyPLMCJVQVRSMKLN-UHFFFAOYSA-N
XLogP2.79
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.11
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 155688569) is 5-chloro-4-[1-[6-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is CCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3Cl)cn2)c(C)n1.
What is the InChIKey of 5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is PLMCJVQVRSMKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN10O2S/c1-4-27-12-20-5-6-22(17(2)31-20)36-14-18(11-30-36)24-21(26)13-28-25(33-24)32-19-7-9-35(10-8-19)39(37,38)23-15-34(3)16-29-23/h5-6,11,13-16,19,27H,4,7-10,12H2,1-3H3,(H,28,32,33).
What are the key properties of 5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 571.11 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155688569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).