5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine

C26H24FN5O — CID 123771556

IUPAC5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1ccc2c(c1)NCCCC2
InChIInChI=1S/C26H24FN5O/c27-23-17-29-26(31-19-11-13-22(14-12-19)33-21-7-2-1-3-8-21)32-25(23)30-20-10-9-18-6-4-5-15-28-24(18)16-20/h1-3,7-14,16-17,28H,4-6,15H2,(H2,29,30,31,32)
InChIKeyUCCVNJSJMBFBMM-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.64
Rot. Bonds6

About 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine (PubChem CID 123771556) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine
PubChem CID123771556
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1ccc2c(c1)NCCCC2
InChIInChI=1S/C26H24FN5O/c27-23-17-29-26(31-19-11-13-22(14-12-19)33-21-7-2-1-3-8-21)32-25(23)30-20-10-9-18-6-4-5-15-28-24(18)16-20/h1-3,7-14,16-17,28H,4-6,15H2,(H2,29,30,31,32)
InChIKeyUCCVNJSJMBFBMM-UHFFFAOYSA-N
XLogP6.64
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-spiro[1,2-dihydroindole-3,1'-cyclobutane]-6-ylpyrimidine-2,4-diamine
CID 118498484
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80926308
(3R)-2'-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[1,2-dihydroindole-3,1'-cyclopropane]-6-amine
CID 118499487
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
5-[[5-fluoro-4-(4-pyridin-3-yloxyanilino)pyrimidin-2-yl]amino]benzene-1,3-disulfonamide
CID 68873644
4-N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80762685
1-[8-[[2-(4-ethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]prop-2-en-1-one
CID 123730901
methyl 2-[[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 163212180
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine (CID 123771556) is 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine is Fc1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1Nc1ccc2c(c1)NCCCC2.
What is the InChIKey of 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine?
The InChIKey is UCCVNJSJMBFBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c27-23-17-29-26(31-19-11-13-22(14-12-19)33-21-7-2-1-3-8-21)32-25(23)30-20-10-9-18-6-4-5-15-28-24(18)16-20/h1-3,7-14,16-17,28H,4-6,15H2,(H2,29,30,31,32).
What are the key properties of 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine has a molecular weight of 441.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(4-phenoxyphenyl)-4-N-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123771556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).