2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile

C26H27N9O2S — CID 58014333

IUPAC2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ccnc(Nc4ccc(-n5cccn5)cc4)n3)cn2)CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C26H27N9O2S/c27-12-9-26(10-16-33(17-11-26)38(36,37)23-6-7-23)35-19-20(18-30-35)24-8-14-28-25(32-24)31-21-2-4-22(5-3-21)34-15-1-13-29-34/h1-5,8,13-15,18-19,23H,6-7,9-11,16-17H2,(H,28,31,32)
InChIKeyKNJRJHDWULCCHQ-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.47
Rot. Bonds8

About 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile

2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 58014333) has the molecular formula C26H27N9O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
PubChem CID58014333
Molecular FormulaC26H27N9O2S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ccnc(Nc4ccc(-n5cccn5)cc4)n3)cn2)CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C26H27N9O2S/c27-12-9-26(10-16-33(17-11-26)38(36,37)23-6-7-23)35-19-20(18-30-35)24-8-14-28-25(32-24)31-21-2-4-22(5-3-21)34-15-1-13-29-34/h1-5,8,13-15,18-19,23H,6-7,9-11,16-17H2,(H,28,31,32)
InChIKeyKNJRJHDWULCCHQ-UHFFFAOYSA-N
XLogP3.47
TPSA134.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile (CID 58014333) is 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile is N#CCC1(n2cc(-c3ccnc(Nc4ccc(-n5cccn5)cc4)n3)cn2)CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is KNJRJHDWULCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2S/c27-12-9-26(10-16-33(17-11-26)38(36,37)23-6-7-23)35-19-20(18-30-35)24-8-14-28-25(32-24)31-21-2-4-22(5-3-21)34-15-1-13-29-34/h1-5,8,13-15,18-19,23H,6-7,9-11,16-17H2,(H,28,31,32).
What are the key properties of 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile?
2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 529.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylsulfonyl-4-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 58014333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).