6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

C30H32F3N9O — CID 178171955

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCN(Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)nc(N(C)C)n1
InChIInChI=1S/C30H32F3N9O/c1-7-14-41(15-19-8-10-21(11-9-19)26-36-22(30(31,32)33)16-42(26)18(2)3)29-38-25(37-28(39-29)40(4)5)23-24(20-12-13-20)34-17-35-27(23)43-6/h1,8-11,16-18,20H,12-15H2,2-6H3
InChIKeySENDQHKOBJQFKW-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.38
Rot. Bonds10

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (PubChem CID 178171955) has the molecular formula C30H32F3N9O and a molecular weight of 591.64 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
PubChem CID178171955
Molecular FormulaC30H32F3N9O
Molecular Weight591.64 g/mol
Exact Mass591.27
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCN(Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)nc(N(C)C)n1
InChIInChI=1S/C30H32F3N9O/c1-7-14-41(15-19-8-10-21(11-9-19)26-36-22(30(31,32)33)16-42(26)18(2)3)29-38-25(37-28(39-29)40(4)5)23-24(20-12-13-20)34-17-35-27(23)43-6/h1,8-11,16-18,20H,12-15H2,2-6H3
InChIKeySENDQHKOBJQFKW-UHFFFAOYSA-N
XLogP5.38
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (CID 178171955) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is C#CCN(Cc1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1)c1nc(-c2c(OC)ncnc2C2CC2)nc(N(C)C)n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SENDQHKOBJQFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O/c1-7-14-41(15-19-8-10-21(11-9-19)26-36-22(30(31,32)33)16-42(26)18(2)3)29-38-25(37-28(39-29)40(4)5)23-24(20-12-13-20)34-17-35-27(23)43-6/h1,8-11,16-18,20H,12-15H2,2-6H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine has a molecular weight of 591.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-N,4-N-dimethyl-2-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 178171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).