5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine

C36H36ClF4N7 — CID 131730898

IUPAC5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine
SMILESCn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(F)(F)CC3)ncc1Cl.Nc1ccc2c(c1)CCC(F)(F)CC2
InChIInChI=1S/C25H23ClF2N6.C11H13F2N/c1-34-13-12-29-23(34)19-4-2-3-5-21(19)32-22-20(26)15-30-24(33-22)31-18-7-6-16-8-10-25(27,28)11-9-17(16)14-18;12-11(13)5-3-8-1-2-10(14)7-9(8)4-6-11/h2-7,12-15H,8-11H2,1H3,(H2,30,31,32,33);1-2,7H,3-6,14H2
InChIKeyDBPCCUFOWQCCCF-UHFFFAOYSA-N
MW678.18 g/mol
LogP9.31
Rot. Bonds5

About 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine

5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine (PubChem CID 131730898) has the molecular formula C36H36ClF4N7 and a molecular weight of 678.18 g/mol. Its IUPAC name is 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine.

Molecular Properties

Compound Name5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine
PubChem CID131730898
Molecular FormulaC36H36ClF4N7
Molecular Weight678.18 g/mol
Exact Mass677.27
IUPAC Name5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine
SMILESCn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(F)(F)CC3)ncc1Cl.Nc1ccc2c(c1)CCC(F)(F)CC2
InChIInChI=1S/C25H23ClF2N6.C11H13F2N/c1-34-13-12-29-23(34)19-4-2-3-5-21(19)32-22-20(26)15-30-24(33-22)31-18-7-6-16-8-10-25(27,28)11-9-17(16)14-18;12-11(13)5-3-8-1-2-10(14)7-9(8)4-6-11/h2-7,12-15H,8-11H2,1H3,(H2,30,31,32,33);1-2,7H,3-6,14H2
InChIKeyDBPCCUFOWQCCCF-UHFFFAOYSA-N
XLogP9.31
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.18
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66830273
5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 131730900
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
1-[4-[2-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 123825639
5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872930
3-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 166872504
5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872181
7-[[5-chloro-4-[2-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66830251
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156757

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine?
The IUPAC name of 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine (CID 131730898) is 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine.
What is the SMILES notation for 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine?
The canonical SMILES for 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine is Cn1ccnc1-c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(F)(F)CC3)ncc1Cl.Nc1ccc2c(c1)CCC(F)(F)CC2.
What is the InChIKey of 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine?
The InChIKey is DBPCCUFOWQCCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6.C11H13F2N/c1-34-13-12-29-23(34)19-4-2-3-5-21(19)32-22-20(26)15-30-24(33-22)31-18-7-6-16-8-10-25(27,28)11-9-17(16)14-18;12-11(13)5-3-8-1-2-10(14)7-9(8)4-6-11/h2-7,12-15H,8-11H2,1H3,(H2,30,31,32,33);1-2,7H,3-6,14H2.
What are the key properties of 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine?
5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine has a molecular weight of 678.18 g/mol, XLogP of 9.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine is sourced from PubChem (CID 131730898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).