N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C28H29F3N8O2S — CID 146930662

IUPACN-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1ccc(NC(=O)C2C=C(C(F)(F)F)C=CC2)cc1N1Cc2cnc(Nc3ncc(CN(C)C)s3)nc2N(C)C1=O
InChIInChI=1S/C28H29F3N8O2S/c1-16-8-9-20(34-24(40)17-6-5-7-19(10-17)28(29,30)31)11-22(16)39-14-18-12-32-25(35-23(18)38(4)27(39)41)36-26-33-13-21(42-26)15-37(2)3/h5,7-13,17H,6,14-15H2,1-4H3,(H,34,40)(H,32,33,35,36)
InChIKeyAEYKGLDTXOXKJG-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.63
Rot. Bonds7

About N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 146930662) has the molecular formula C28H29F3N8O2S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID146930662
Molecular FormulaC28H29F3N8O2S
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC NameN-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1ccc(NC(=O)C2C=C(C(F)(F)F)C=CC2)cc1N1Cc2cnc(Nc3ncc(CN(C)C)s3)nc2N(C)C1=O
InChIInChI=1S/C28H29F3N8O2S/c1-16-8-9-20(34-24(40)17-6-5-7-19(10-17)28(29,30)31)11-22(16)39-14-18-12-32-25(35-23(18)38(4)27(39)41)36-26-33-13-21(42-26)15-37(2)3/h5,7-13,17H,6,14-15H2,1-4H3,(H,34,40)(H,32,33,35,36)
InChIKeyAEYKGLDTXOXKJG-UHFFFAOYSA-N
XLogP5.63
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-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-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 146930662) is N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is Cc1ccc(NC(=O)C2C=C(C(F)(F)F)C=CC2)cc1N1Cc2cnc(Nc3ncc(CN(C)C)s3)nc2N(C)C1=O.
What is the InChIKey of N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AEYKGLDTXOXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O2S/c1-16-8-9-20(34-24(40)17-6-5-7-19(10-17)28(29,30)31)11-22(16)39-14-18-12-32-25(35-23(18)38(4)27(39)41)36-26-33-13-21(42-26)15-37(2)3/h5,7-13,17H,6,14-15H2,1-4H3,(H,34,40)(H,32,33,35,36).
What are the key properties of N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 598.66 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 146930662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).