5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine

C16H20FN5 — CID 145095496

IUPAC5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)CCN(C)CC3)ncc1F
InChIInChI=1S/C16H20FN5/c1-18-15-14(17)10-19-16(21-15)20-13-4-3-11-5-7-22(2)8-6-12(11)9-13/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyORUUAGHSGHMSCL-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.43
Rot. Bonds3

About 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine

5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine (PubChem CID 145095496) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
PubChem CID145095496
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)CCN(C)CC3)ncc1F
InChIInChI=1S/C16H20FN5/c1-18-15-14(17)10-19-16(21-15)20-13-4-3-11-5-7-22(2)8-6-12(11)9-13/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyORUUAGHSGHMSCL-UHFFFAOYSA-N
XLogP2.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80762685
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
N-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80926308
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
4-N-(3,4-difluorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-6-yl)pyrimidine-2,4-diamine
CID 67277033
4-N-(4-chlorophenyl)-5-fluoro-2-N-(1-methyl-2,3-dihydroindazol-5-yl)pyrimidine-2,4-diamine
CID 66759074
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118507456

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine (CID 145095496) is 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc3c(c2)CCN(C)CC3)ncc1F.
What is the InChIKey of 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is ORUUAGHSGHMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c1-18-15-14(17)10-19-16(21-15)20-13-4-3-11-5-7-22(2)8-6-12(11)9-13/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine?
5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 301.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).