cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone

C27H32N8O4S — CID 167425531

IUPACcyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCN(C2COC2)CC1)C1CC1
InChIInChI=1S/C27H32N8O4S/c36-26(17-1-2-17)22-13-29-25(11-23(22)31-19-6-9-34(10-7-19)20-15-39-16-20)32-24-5-8-28-27(33-24)18-12-30-35(14-18)40(37,38)21-3-4-21/h5,8,11-14,17,19-21H,1-4,6-7,9-10,15-16H2,(H2,28,29,31,32,33)
InChIKeyCUAHZYZYAHHDHF-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.69
Rot. Bonds10

About cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone (PubChem CID 167425531) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone
PubChem CID167425531
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCN(C2COC2)CC1)C1CC1
InChIInChI=1S/C27H32N8O4S/c36-26(17-1-2-17)22-13-29-25(11-23(22)31-19-6-9-34(10-7-19)20-15-39-16-20)32-24-5-8-28-27(33-24)18-12-30-35(14-18)40(37,38)21-3-4-21/h5,8,11-14,17,19-21H,1-4,6-7,9-10,15-16H2,(H2,28,29,31,32,33)
InChIKeyCUAHZYZYAHHDHF-UHFFFAOYSA-N
XLogP2.69
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone (CID 167425531) is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone is O=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCN(C2COC2)CC1)C1CC1.
What is the InChIKey of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone?
The InChIKey is CUAHZYZYAHHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S/c36-26(17-1-2-17)22-13-29-25(11-23(22)31-19-6-9-34(10-7-19)20-15-39-16-20)32-24-5-8-28-27(33-24)18-12-30-35(14-18)40(37,38)21-3-4-21/h5,8,11-14,17,19-21H,1-4,6-7,9-10,15-16H2,(H2,28,29,31,32,33).
What are the key properties of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone?
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone has a molecular weight of 564.67 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 167425531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).