(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C25H31F3N6O3 — CID 57495290

IUPAC(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(NC4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O3/c1-37-23-20(25(26,27)28)10-17(11-29-23)33-9-7-21-19(13-33)22(31-14-30-21)32-16-6-8-34(12-16)24(36)15-2-4-18(35)5-3-15/h10-11,14-16,18,35H,2-9,12-13H2,1H3,(H,30,31,32)
InChIKeyUFKJHIYLVKAHJG-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.03
Rot. Bonds5

About (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 57495290) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID57495290
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(NC4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N6O3/c1-37-23-20(25(26,27)28)10-17(11-29-23)33-9-7-21-19(13-33)22(31-14-30-21)32-16-6-8-34(12-16)24(36)15-2-4-18(35)5-3-15/h10-11,14-16,18,35H,2-9,12-13H2,1H3,(H,30,31,32)
InChIKeyUFKJHIYLVKAHJG-UHFFFAOYSA-N
XLogP3.03
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 57495290) is (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(NC4CCN(C(=O)C5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is UFKJHIYLVKAHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-37-23-20(25(26,27)28)10-17(11-29-23)33-9-7-21-19(13-33)22(31-14-30-21)32-16-6-8-34(12-16)24(36)15-2-4-18(35)5-3-15/h10-11,14-16,18,35H,2-9,12-13H2,1H3,(H,30,31,32).
What are the key properties of (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
(4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 520.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57495290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).