1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone

C33H38N10O4S — CID 167427255

IUPAC1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(C#Cc3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3N3CCCC(CO)C3)cn2)CC1
InChIInChI=1S/C33H38N10O4S/c1-23(45)40-13-9-28(10-14-40)42-20-24(16-36-42)4-5-26-17-35-32(15-30(26)41-12-2-3-25(19-41)22-44)38-31-8-11-34-33(39-31)27-18-37-43(21-27)48(46,47)29-6-7-29/h8,11,15-18,20-21,25,28-29,44H,2-3,6-7,9-10,12-14,19,22H2,1H3,(H,34,35,38,39)
InChIKeyFQEOLFKIBYULMV-UHFFFAOYSA-N
MW670.80 g/mol
LogP2.81
Rot. Bonds8

About 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 167427255) has the molecular formula C33H38N10O4S and a molecular weight of 670.80 g/mol. Its IUPAC name is 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID167427255
Molecular FormulaC33H38N10O4S
Molecular Weight670.80 g/mol
Exact Mass670.28
IUPAC Name1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(C#Cc3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3N3CCCC(CO)C3)cn2)CC1
InChIInChI=1S/C33H38N10O4S/c1-23(45)40-13-9-28(10-14-40)42-20-24(16-36-42)4-5-26-17-35-32(15-30(26)41-12-2-3-25(19-41)22-44)38-31-8-11-34-33(39-31)27-18-37-43(21-27)48(46,47)29-6-7-29/h8,11,15-18,20-21,25,28-29,44H,2-3,6-7,9-10,12-14,19,22H2,1H3,(H,34,35,38,39)
InChIKeyFQEOLFKIBYULMV-UHFFFAOYSA-N
XLogP2.81
TPSA164.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 167427255) is 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(C#Cc3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3N3CCCC(CO)C3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is FQEOLFKIBYULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O4S/c1-23(45)40-13-9-28(10-14-40)42-20-24(16-36-42)4-5-26-17-35-32(15-30(26)41-12-2-3-25(19-41)22-44)38-31-8-11-34-33(39-31)27-18-37-43(21-27)48(46,47)29-6-7-29/h8,11,15-18,20-21,25,28-29,44H,2-3,6-7,9-10,12-14,19,22H2,1H3,(H,34,35,38,39).
What are the key properties of 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 670.80 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[3-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]ethynyl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167427255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).