N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H29F3N6O — CID 118369603

IUPACN-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H29F3N6O/c1-14(2)28-21-27-10-16-8-9-32(13-19(16)29-21)22(33)30-20-12-31(3)11-18(20)15-4-6-17(7-5-15)23(24,25)26/h4-7,10,14,18,20H,8-9,11-13H2,1-3H3,(H,30,33)(H,27,28,29)/t18-,20+/m0/s1
InChIKeyIZRWEZBZXCIGSR-AZUAARDMSA-N
MW462.52 g/mol
LogP3.48
Rot. Bonds4

About N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369603) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369603
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC NameN-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H29F3N6O/c1-14(2)28-21-27-10-16-8-9-32(13-19(16)29-21)22(33)30-20-12-31(3)11-18(20)15-4-6-17(7-5-15)23(24,25)26/h4-7,10,14,18,20H,8-9,11-13H2,1-3H3,(H,30,33)(H,27,28,29)/t18-,20+/m0/s1
InChIKeyIZRWEZBZXCIGSR-AZUAARDMSA-N
XLogP3.48
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide 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 N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369603) is N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H]1CN(C)C[C@H]1c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is IZRWEZBZXCIGSR-AZUAARDMSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-14(2)28-21-27-10-16-8-9-32(13-19(16)29-21)22(33)30-20-12-31(3)11-18(20)15-4-6-17(7-5-15)23(24,25)26/h4-7,10,14,18,20H,8-9,11-13H2,1-3H3,(H,30,33)(H,27,28,29)/t18-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).