2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H27ClF2N6O — CID 87172044

IUPAC2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(NCC(F)F)CC3)ncc1Cl
InChIInChI=1S/C25H27ClF2N6O/c1-29-24(35)19-4-2-3-5-21(19)33-23-20(26)13-31-25(34-23)32-18-11-7-15-6-9-17(30-14-22(27)28)10-8-16(15)12-18/h2-5,7,11-13,17,22,30H,6,8-10,14H2,1H3,(H,29,35)(H2,31,32,33,34)
InChIKeyAXBDEWLWPITNDQ-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.08
Rot. Bonds8

About 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 87172044) has the molecular formula C25H27ClF2N6O and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID87172044
Molecular FormulaC25H27ClF2N6O
Molecular Weight500.98 g/mol
Exact Mass500.19
IUPAC Name2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(NCC(F)F)CC3)ncc1Cl
InChIInChI=1S/C25H27ClF2N6O/c1-29-24(35)19-4-2-3-5-21(19)33-23-20(26)13-31-25(34-23)32-18-11-7-15-6-9-17(30-14-22(27)28)10-8-16(15)12-18/h2-5,7,11-13,17,22,30H,6,8-10,14H2,1H3,(H,29,35)(H2,31,32,33,34)
InChIKeyAXBDEWLWPITNDQ-UHFFFAOYSA-N
XLogP5.08
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
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
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
2-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-(2-methoxyethyl)benzamide
CID 168846937
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
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 66830341
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172032

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 87172044) is 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCC(NCC(F)F)CC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is AXBDEWLWPITNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O/c1-29-24(35)19-4-2-3-5-21(19)33-23-20(26)13-31-25(34-23)32-18-11-7-15-6-9-17(30-14-22(27)28)10-8-16(15)12-18/h2-5,7,11-13,17,22,30H,6,8-10,14H2,1H3,(H,29,35)(H2,31,32,33,34).
What are the key properties of 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 500.98 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 87172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).