4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C25H30N6O2 — CID 160611696

IUPAC4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCc1ccc2c(c1)C(CCNc1ncc(C#N)c(NC3CCC(C(N)=O)CC3)n1)C(=O)C2
InChIInChI=1S/C25H30N6O2/c1-2-15-3-4-17-12-22(32)20(21(17)11-15)9-10-28-25-29-14-18(13-26)24(31-25)30-19-7-5-16(6-8-19)23(27)33/h3-4,11,14,16,19-20H,2,5-10,12H2,1H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyRFOMVTPIXIDIEM-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.08
Rot. Bonds8

About 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 160611696) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID160611696
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCCc1ccc2c(c1)C(CCNc1ncc(C#N)c(NC3CCC(C(N)=O)CC3)n1)C(=O)C2
InChIInChI=1S/C25H30N6O2/c1-2-15-3-4-17-12-22(32)20(21(17)11-15)9-10-28-25-29-14-18(13-26)24(31-25)30-19-7-5-16(6-8-19)23(27)33/h3-4,11,14,16,19-20H,2,5-10,12H2,1H3,(H2,27,33)(H2,28,29,30,31)
InChIKeyRFOMVTPIXIDIEM-UHFFFAOYSA-N
XLogP3.08
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 160611696) is 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is CCc1ccc2c(c1)C(CCNc1ncc(C#N)c(NC3CCC(C(N)=O)CC3)n1)C(=O)C2.
What is the InChIKey of 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is RFOMVTPIXIDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-2-15-3-4-17-12-22(32)20(21(17)11-15)9-10-28-25-29-14-18(13-26)24(31-25)30-19-7-5-16(6-8-19)23(27)33/h3-4,11,14,16,19-20H,2,5-10,12H2,1H3,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-2-[2-(6-ethyl-2-oxo-1,3-dihydroinden-1-yl)ethylamino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 160611696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).