N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C24H25F2N7O2S — CID 118860139

IUPACN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H25F2N7O2S/c1-14(2)33-15(3)29-23-18(25)10-16(11-20(23)33)22-19(26)13-28-24(31-22)30-21-5-4-17(12-27-21)32-6-8-36(34,35)9-7-32/h4-5,10-14H,6-9H2,1-3H3,(H,27,28,30,31)
InChIKeyXZFIEMJYGLGBPC-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.03
Rot. Bonds5

About N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860139) has the molecular formula C24H25F2N7O2S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118860139
Molecular FormulaC24H25F2N7O2S
Molecular Weight513.57 g/mol
Exact Mass513.18
IUPAC NameN-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H25F2N7O2S/c1-14(2)33-15(3)29-23-18(25)10-16(11-20(23)33)22-19(26)13-28-24(31-22)30-21-5-4-17(12-27-21)32-6-8-36(34,35)9-7-32/h4-5,10-14H,6-9H2,1-3H3,(H,27,28,30,31)
InChIKeyXZFIEMJYGLGBPC-UHFFFAOYSA-N
XLogP4.03
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860139) is N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is XZFIEMJYGLGBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2S/c1-14(2)33-15(3)29-23-18(25)10-16(11-20(23)33)22-19(26)13-28-24(31-22)30-21-5-4-17(12-27-21)32-6-8-36(34,35)9-7-32/h4-5,10-14H,6-9H2,1-3H3,(H,27,28,30,31).
What are the key properties of N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 513.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).