5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

C15H20FN5S — CID 134706201

IUPAC5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCNc1nc(N2CCCN(Cc3cccs3)CC2)ncc1F
InChIInChI=1S/C15H20FN5S/c1-17-14-13(16)10-18-15(19-14)21-6-3-5-20(7-8-21)11-12-4-2-9-22-12/h2,4,9-10H,3,5-8,11H2,1H3,(H,17,18,19)
InChIKeyPEUSBIWTOOVPBJ-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.43
Rot. Bonds4

About 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine (PubChem CID 134706201) has the molecular formula C15H20FN5S and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
PubChem CID134706201
Molecular FormulaC15H20FN5S
Molecular Weight321.43 g/mol
Exact Mass321.14
IUPAC Name5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESCNc1nc(N2CCCN(Cc3cccs3)CC2)ncc1F
InChIInChI=1S/C15H20FN5S/c1-17-14-13(16)10-18-15(19-14)21-6-3-5-20(7-8-21)11-12-4-2-9-22-12/h2,4,9-10H,3,5-8,11H2,1H3,(H,17,18,19)
InChIKeyPEUSBIWTOOVPBJ-UHFFFAOYSA-N
XLogP2.43
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
CID 135117082
3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053960
4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70777632
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
5-(4-methylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-4,6-diamine
CID 21101327
9-fluoro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 10832725
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711
4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
CID 133302980
5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290153
2-[4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-oxazole
CID 71624770
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70727982

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine (CID 134706201) is 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine is CNc1nc(N2CCCN(Cc3cccs3)CC2)ncc1F.
What is the InChIKey of 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The InChIKey is PEUSBIWTOOVPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5S/c1-17-14-13(16)10-18-15(19-14)21-6-3-5-20(7-8-21)11-12-4-2-9-22-12/h2,4,9-10H,3,5-8,11H2,1H3,(H,17,18,19).
What are the key properties of 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine has a molecular weight of 321.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134706201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).