1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C37H41ClN10O3S — CID 177367644

IUPAC1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC#Cc4cc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)ccc4C#N)CC3)ccc12
InChIInChI=1S/C37H41ClN10O3S/c1-40-37(50)48(15-4-20-49)35-33-9-7-28(22-34(33)45(2)44-35)26-10-16-46(17-11-26)14-3-5-27-21-32(8-6-29(27)23-39)52(51)47-18-12-31(13-19-47)43-36-41-24-30(38)25-42-36/h6-9,20-22,24-26,31H,4,10-19H2,1-2H3,(H,40,50)(H,41,42,43)
InChIKeyITUYUVYFKUZBKW-UHFFFAOYSA-N
MW741.32 g/mol
LogP4.45
Rot. Bonds10

About 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 177367644) has the molecular formula C37H41ClN10O3S and a molecular weight of 741.32 g/mol. Its IUPAC name is 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

Compound Name1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
PubChem CID177367644
Molecular FormulaC37H41ClN10O3S
Molecular Weight741.32 g/mol
Exact Mass740.28
IUPAC Name1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC#Cc4cc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)ccc4C#N)CC3)ccc12
InChIInChI=1S/C37H41ClN10O3S/c1-40-37(50)48(15-4-20-49)35-33-9-7-28(22-34(33)45(2)44-35)26-10-16-46(17-11-26)14-3-5-27-21-32(8-6-29(27)23-39)52(51)47-18-12-31(13-19-47)43-36-41-24-30(38)25-42-36/h6-9,20-22,24-26,31H,4,10-19H2,1-2H3,(H,40,50)(H,41,42,43)
InChIKeyITUYUVYFKUZBKW-UHFFFAOYSA-N
XLogP4.45
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The IUPAC name of 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 177367644) is 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.
What is the SMILES notation for 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The canonical SMILES for 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC#Cc4cc(S(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)ccc4C#N)CC3)ccc12.
What is the InChIKey of 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
The InChIKey is ITUYUVYFKUZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN10O3S/c1-40-37(50)48(15-4-20-49)35-33-9-7-28(22-34(33)45(2)44-35)26-10-16-46(17-11-26)14-3-5-27-21-32(8-6-29(27)23-39)52(51)47-18-12-31(13-19-47)43-36-41-24-30(38)25-42-36/h6-9,20-22,24-26,31H,4,10-19H2,1-2H3,(H,40,50)(H,41,42,43).
What are the key properties of 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?
1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 741.32 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-[5-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinyl-2-cyanophenyl]prop-2-ynyl]piperidin-4-yl]-1-methylindazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 177367644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).