1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

About 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 91050672) has the molecular formula C31H39F3N8O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name	1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID	91050672
Molecular Formula	C31H39F3N8O2
Molecular Weight	612.70 g/mol
Exact Mass	612.31
IUPAC Name	1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILES	CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCC(C)(C)C)cc2)nc2c1CCN(c1ccnc(C(F)(F)F)n1)C2
InChI	InChI=1S/C31H39F3N8O2/c1-20-19-44-17-16-42(20)27-23-11-15-41(25-10-14-35-28(39-25)31(32,33)34)18-24(23)38-26(40-27)21-6-8-22(9-7-21)37-29(43)36-13-5-12-30(2,3)4/h6-10,14,20H,5,11-13,15-19H2,1-4H3,(H2,36,37,43)
InChIKey	MGVUPBVRIXUDKD-UHFFFAOYSA-N
XLogP	5.69
TPSA	108.40 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 91050672) is 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NCCCC(C)(C)C)cc2)nc2c1CCN(c1ccnc(C(F)(F)F)n1)C2.

What is the InChIKey of 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is MGVUPBVRIXUDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O2/c1-20-19-44-17-16-42(20)27-23-11-15-41(25-10-14-35-28(39-25)31(32,33)34)18-24(23)38-26(40-27)21-6-8-22(9-7-21)37-29(43)36-13-5-12-30(2,3)4/h6-10,14,20H,5,11-13,15-19H2,1-4H3,(H2,36,37,43).

What are the key properties of 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 612.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-dimethylpentyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-[2-(trifluoromethyl)pyrimidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 91050672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).