5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

C20H24FN7S — CID 71562168

IUPAC5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIInChI=1S/C20H24FN7S/c1-13-18(29-20(22-2)25-13)17-16(21)12-24-19(27-17)26-14-5-3-6-15(11-14)28-9-4-7-23-8-10-28/h3,5-6,11-12,23H,4,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
InChIKeyZHXQLMCSTVATST-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.63
Rot. Bonds5

About 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (PubChem CID 71562168) has the molecular formula C20H24FN7S and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
PubChem CID71562168
Molecular FormulaC20H24FN7S
Molecular Weight413.53 g/mol
Exact Mass413.18
IUPAC Name5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIInChI=1S/C20H24FN7S/c1-13-18(29-20(22-2)25-13)17-16(21)12-24-19(27-17)26-14-5-3-6-15(11-14)28-9-4-7-23-8-10-28/h3,5-6,11-12,23H,4,7-10H2,1-2H3,(H,22,25)(H,24,26,27)
InChIKeyZHXQLMCSTVATST-UHFFFAOYSA-N
XLogP3.63
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Cyc-116
CID 6420138
4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine
CID 447961
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine
CID 447956
Asnuciclib
CID 71561915
Ulecaciclib
CID 126535127
CDK Inhibitor, 6
CID 11595939
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)-N-phenyl-
CID 6539280
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 6539285
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539286

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (CID 71562168) is 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1.
What is the InChIKey of 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The InChIKey is ZHXQLMCSTVATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7S/c1-13-18(29-20(22-2)25-13)17-16(21)12-24-19(27-17)26-14-5-3-6-15(11-14)28-9-4-7-23-8-10-28/h3,5-6,11-12,23H,4,7-10H2,1-2H3,(H,22,25)(H,24,26,27).
What are the key properties of 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine has a molecular weight of 413.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,4-diazepan-1-yl)anilino]-5-fluoropyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 71562168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).