2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol

C29H31N9O3S — CID 171614171

IUPAC2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESCn1ncc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2C2CC(O)CCN2)c1C1CC1
InChIInChI=1S/C29H31N9O3S/c1-37-28(18-2-3-18)20(15-33-37)5-4-19-14-32-27(13-24(19)25-12-22(39)8-10-30-25)35-26-9-11-31-29(36-26)21-16-34-38(17-21)42(40,41)23-6-7-23/h9,11,13-18,22-23,25,30,39H,2-3,6-8,10,12H2,1H3,(H,31,32,35,36)
InChIKeyOBQOPRDIMMZUFS-UHFFFAOYSA-N
MW585.69 g/mol
LogP2.62
Rot. Bonds7

About 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol

2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol (PubChem CID 171614171) has the molecular formula C29H31N9O3S and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol
PubChem CID171614171
Molecular FormulaC29H31N9O3S
Molecular Weight585.69 g/mol
Exact Mass585.23
IUPAC Name2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol
SMILESCn1ncc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2C2CC(O)CCN2)c1C1CC1
InChIInChI=1S/C29H31N9O3S/c1-37-28(18-2-3-18)20(15-33-37)5-4-19-14-32-27(13-24(19)25-12-22(39)8-10-30-25)35-26-9-11-31-29(36-26)21-16-34-38(17-21)42(40,41)23-6-7-23/h9,11,13-18,22-23,25,30,39H,2-3,6-8,10,12H2,1H3,(H,31,32,35,36)
InChIKeyOBQOPRDIMMZUFS-UHFFFAOYSA-N
XLogP2.62
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol (CID 171614171) is 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol is Cn1ncc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2C2CC(O)CCN2)c1C1CC1.
What is the InChIKey of 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol?
The InChIKey is OBQOPRDIMMZUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3S/c1-37-28(18-2-3-18)20(15-33-37)5-4-19-14-32-27(13-24(19)25-12-22(39)8-10-30-25)35-26-9-11-31-29(36-26)21-16-34-38(17-21)42(40,41)23-6-7-23/h9,11,13-18,22-23,25,30,39H,2-3,6-8,10,12H2,1H3,(H,31,32,35,36).
What are the key properties of 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol?
2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol has a molecular weight of 585.69 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethynyl]-2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 171614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).