N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C31H40FN7O4S — CID 123950446

IUPACN-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCCCC1(CC(C)C(C)Cc2cncnc2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O
InChIInChI=1S/C31H40FN7O4S/c1-7-12-31(15-21(3)20(2)13-22-16-34-19-35-17-22)30(4,38-29(33)39(5)44(31,41)42)25-14-23(8-10-26(25)32)37-28(40)27-11-9-24(43-6)18-36-27/h8-11,14,16-21H,7,12-13,15H2,1-6H3,(H2,33,38)(H,37,40)
InChIKeyNSEVRWMIYRTPSI-UHFFFAOYSA-N
MW625.77 g/mol
LogP4.52
Rot. Bonds11

About N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123950446) has the molecular formula C31H40FN7O4S and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID123950446
Molecular FormulaC31H40FN7O4S
Molecular Weight625.77 g/mol
Exact Mass625.28
IUPAC NameN-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCCCC1(CC(C)C(C)Cc2cncnc2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O
InChIInChI=1S/C31H40FN7O4S/c1-7-12-31(15-21(3)20(2)13-22-16-34-19-35-17-22)30(4,38-29(33)39(5)44(31,41)42)25-14-23(8-10-26(25)32)37-28(40)27-11-9-24(43-6)18-36-27/h8-11,14,16-21H,7,12-13,15H2,1-6H3,(H2,33,38)(H,37,40)
InChIKeyNSEVRWMIYRTPSI-UHFFFAOYSA-N
XLogP4.52
TPSA152.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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CID 85472816

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 123950446) is N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is CCCC1(CC(C)C(C)Cc2cncnc2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O.
What is the InChIKey of N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is NSEVRWMIYRTPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O4S/c1-7-12-31(15-21(3)20(2)13-22-16-34-19-35-17-22)30(4,38-29(33)39(5)44(31,41)42)25-14-23(8-10-26(25)32)37-28(40)27-11-9-24(43-6)18-36-27/h8-11,14,16-21H,7,12-13,15H2,1-6H3,(H2,33,38)(H,37,40).
What are the key properties of N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-6-(2,3-dimethyl-4-pyrimidin-5-ylbutyl)-2,5-dimethyl-1,1-dioxo-6-propyl-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123950446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).