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

C30H40ClN11O2S — CID 155688621

IUPAC5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C30H40ClN11O2S/c1-21(2)40-13-11-39(12-14-40)18-25-5-6-27(22(3)35-25)42-17-23(15-34-42)29-26(31)16-32-30(37-29)36-24-7-9-41(10-8-24)45(43,44)28-19-38(4)20-33-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,32,36,37)
InChIKeyREQBJSWPDBVOHG-UHFFFAOYSA-N
MW654.25 g/mol
LogP3.21
Rot. Bonds9

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

5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 155688621) has the molecular formula C30H40ClN11O2S and a molecular weight of 654.25 g/mol. Its IUPAC name is 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID155688621
Molecular FormulaC30H40ClN11O2S
Molecular Weight654.25 g/mol
Exact Mass653.28
IUPAC Name5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1
InChIInChI=1S/C30H40ClN11O2S/c1-21(2)40-13-11-39(12-14-40)18-25-5-6-27(22(3)35-25)42-17-23(15-34-42)29-26(31)16-32-30(37-29)36-24-7-9-41(10-8-24)45(43,44)28-19-38(4)20-33-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,32,36,37)
InChIKeyREQBJSWPDBVOHG-UHFFFAOYSA-N
XLogP3.21
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine (CID 155688621) is 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine is Cc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2Cl)cn1.
What is the InChIKey of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is REQBJSWPDBVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN11O2S/c1-21(2)40-13-11-39(12-14-40)18-25-5-6-27(22(3)35-25)42-17-23(15-34-42)29-26(31)16-32-30(37-29)36-24-7-9-41(10-8-24)45(43,44)28-19-38(4)20-33-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,32,36,37).
What are the key properties of 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine?
5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 654.25 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 155688621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).