4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide

C20H21ClN6O2S2 — CID 147747191

IUPAC4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCn1cc(C2=Cc3c(ncnc3N3CCC(NS(=O)(=O)c4cc(Cl)cs4)CC3)C2)cn1
InChIInChI=1S/C20H21ClN6O2S2/c1-26-10-14(9-24-26)13-6-17-18(7-13)22-12-23-20(17)27-4-2-16(3-5-27)25-31(28,29)19-8-15(21)11-30-19/h6,8-12,16,25H,2-5,7H2,1H3
InChIKeyHBMUMIVFTRZNIN-UHFFFAOYSA-N
MW477.02 g/mol
LogP2.97
Rot. Bonds5

About 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide

4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 147747191) has the molecular formula C20H21ClN6O2S2 and a molecular weight of 477.02 g/mol. Its IUPAC name is 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID147747191
Molecular FormulaC20H21ClN6O2S2
Molecular Weight477.02 g/mol
Exact Mass476.09
IUPAC Name4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide
SMILESCn1cc(C2=Cc3c(ncnc3N3CCC(NS(=O)(=O)c4cc(Cl)cs4)CC3)C2)cn1
InChIInChI=1S/C20H21ClN6O2S2/c1-26-10-14(9-24-26)13-6-17-18(7-13)22-12-23-20(17)27-4-2-16(3-5-27)25-31(28,29)19-8-15(21)11-30-19/h6,8-12,16,25H,2-5,7H2,1H3
InChIKeyHBMUMIVFTRZNIN-UHFFFAOYSA-N
XLogP2.97
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.02
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide (CID 147747191) is 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is Cn1cc(C2=Cc3c(ncnc3N3CCC(NS(=O)(=O)c4cc(Cl)cs4)CC3)C2)cn1.
What is the InChIKey of 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is HBMUMIVFTRZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S2/c1-26-10-14(9-24-26)13-6-17-18(7-13)22-12-23-20(17)27-4-2-16(3-5-27)25-31(28,29)19-8-15(21)11-30-19/h6,8-12,16,25H,2-5,7H2,1H3.
What are the key properties of 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide?
4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 477.02 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 147747191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).