2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile

C29H31F3N10O — CID 177140897

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
SMILES[H]/N=C(\C)C(=C=CCNc1nc(-c2c(OC)ncnc2C2CC2)nc2c1CN(C#N)CC2)c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C29H31F3N10O/c1-16(2)42-13-22(29(30,31)32)39-27(42)19(17(3)34)6-5-10-35-25-20-12-41(14-33)11-9-21(20)38-26(40-25)23-24(18-7-8-18)36-15-37-28(23)43-4/h5,13,15-16,18,34H,7-12H2,1-4H3,(H,35,38,40)/b34-17+
InChIKeyNOFVSSJSYZUNNA-KVAAJVFYSA-N
MW592.63 g/mol
LogP5.15
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile (PubChem CID 177140897) has the molecular formula C29H31F3N10O and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
PubChem CID177140897
Molecular FormulaC29H31F3N10O
Molecular Weight592.63 g/mol
Exact Mass592.26
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile
SMILES[H]/N=C(\C)C(=C=CCNc1nc(-c2c(OC)ncnc2C2CC2)nc2c1CN(C#N)CC2)c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C29H31F3N10O/c1-16(2)42-13-22(29(30,31)32)39-27(42)19(17(3)34)6-5-10-35-25-20-12-41(14-33)11-9-21(20)38-26(40-25)23-24(18-7-8-18)36-15-37-28(23)43-4/h5,13,15-16,18,34H,7-12H2,1-4H3,(H,35,38,40)/b34-17+
InChIKeyNOFVSSJSYZUNNA-KVAAJVFYSA-N
XLogP5.15
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile (CID 177140897) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile is [H]/N=C(\C)C(=C=CCNc1nc(-c2c(OC)ncnc2C2CC2)nc2c1CN(C#N)CC2)c1nc(C(F)(F)F)cn1C(C)C.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
The InChIKey is NOFVSSJSYZUNNA-KVAAJVFYSA-N. The full InChI is InChI=1S/C29H31F3N10O/c1-16(2)42-13-22(29(30,31)32)39-27(42)19(17(3)34)6-5-10-35-25-20-12-41(14-33)11-9-21(20)38-26(40-25)23-24(18-7-8-18)36-15-37-28(23)43-4/h5,13,15-16,18,34H,7-12H2,1-4H3,(H,35,38,40)/b34-17+.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile has a molecular weight of 592.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-imino-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]hexa-2,3-dienyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 177140897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).