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

C29H36N8O3S — CID 167425421

IUPACcyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCN(CC2CC2)CC1)C1CC1
InChIInChI=1S/C29H36N8O3S/c38-28(21-3-4-21)24-16-32-27(13-25(24)31-14-19-8-11-36(12-9-19)17-20-1-2-20)34-26-7-10-30-29(35-26)22-15-33-37(18-22)41(39,40)23-5-6-23/h7,10,13,15-16,18-21,23H,1-6,8-9,11-12,14,17H2,(H2,30,31,32,34,35)
InChIKeyBXBLBQSXDXFZCU-UHFFFAOYSA-N
MW576.73 g/mol
LogP3.95
Rot. Bonds12

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

cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone (PubChem CID 167425421) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone
PubChem CID167425421
Molecular FormulaC29H36N8O3S
Molecular Weight576.73 g/mol
Exact Mass576.26
IUPAC Namecyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCN(CC2CC2)CC1)C1CC1
InChIInChI=1S/C29H36N8O3S/c38-28(21-3-4-21)24-16-32-27(13-25(24)31-14-19-8-11-36(12-9-19)17-20-1-2-20)34-26-7-10-30-29(35-26)22-15-33-37(18-22)41(39,40)23-5-6-23/h7,10,13,15-16,18-21,23H,1-6,8-9,11-12,14,17H2,(H2,30,31,32,34,35)
InChIKeyBXBLBQSXDXFZCU-UHFFFAOYSA-N
XLogP3.95
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone (CID 167425421) is cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone is O=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCN(CC2CC2)CC1)C1CC1.
What is the InChIKey of cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone?
The InChIKey is BXBLBQSXDXFZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c38-28(21-3-4-21)24-16-32-27(13-25(24)31-14-19-8-11-36(12-9-19)17-20-1-2-20)34-26-7-10-30-29(35-26)22-15-33-37(18-22)41(39,40)23-5-6-23/h7,10,13,15-16,18-21,23H,1-6,8-9,11-12,14,17H2,(H2,30,31,32,34,35).
What are the key properties of cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone?
cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone has a molecular weight of 576.73 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 167425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).