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

C25H27F2N7O2S — CID 118859708

IUPACN-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H27F2N7O2S/c1-15(2)34-16(3)30-24-19(26)10-18(11-21(24)34)23-20(27)13-29-25(32-23)31-22-5-4-17(12-28-22)14-33-6-8-37(35,36)9-7-33/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,28,29,31,32)
InChIKeyJRBBONOVGMRERK-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.03
Rot. Bonds6

About N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859708) has the molecular formula C25H27F2N7O2S and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118859708
Molecular FormulaC25H27F2N7O2S
Molecular Weight527.60 g/mol
Exact Mass527.19
IUPAC NameN-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H27F2N7O2S/c1-15(2)34-16(3)30-24-19(26)10-18(11-21(24)34)23-20(27)13-29-25(32-23)31-22-5-4-17(12-28-22)14-33-6-8-37(35,36)9-7-33/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,28,29,31,32)
InChIKeyJRBBONOVGMRERK-UHFFFAOYSA-N
XLogP4.03
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859708) is N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)methyl]-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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is JRBBONOVGMRERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2S/c1-15(2)34-16(3)30-24-19(26)10-18(11-21(24)34)23-20(27)13-29-25(32-23)31-22-5-4-17(12-28-22)14-33-6-8-37(35,36)9-7-33/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,28,29,31,32).
What are the key properties of N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 527.60 g/mol, XLogP of 4.03, 6 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)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).