(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

C23H22F3N7O5S — CID 130467874

IUPAC(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O
InChIInChI=1S/C23H22F3N7O5S/c1-11-15(23(24,25)26)5-13(6-27-11)20-30-16(9-39-20)29-19(35)12(2)33-10-28-18-17(33)21(36)32(22(37)31(18)3)7-14(34)8-38-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,29,35)/t12-/m0/s1
InChIKeyYGAQSECJLYFYQN-LBPRGKRZSA-N
MW565.53 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 130467874) has the molecular formula C23H22F3N7O5S and a molecular weight of 565.53 g/mol. Its IUPAC name is (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID130467874
Molecular FormulaC23H22F3N7O5S
Molecular Weight565.53 g/mol
Exact Mass565.14
IUPAC Name(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCOCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O
InChIInChI=1S/C23H22F3N7O5S/c1-11-15(23(24,25)26)5-13(6-27-11)20-30-16(9-39-20)29-19(35)12(2)33-10-28-18-17(33)21(36)32(22(37)31(18)3)7-14(34)8-38-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,29,35)/t12-/m0/s1
InChIKeyYGAQSECJLYFYQN-LBPRGKRZSA-N
XLogP2.16
TPSA143.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 130467874) is (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.
What is the InChIKey of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is YGAQSECJLYFYQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F3N7O5S/c1-11-15(23(24,25)26)5-13(6-27-11)20-30-16(9-39-20)29-19(35)12(2)33-10-28-18-17(33)21(36)32(22(37)31(18)3)7-14(34)8-38-4/h5-6,9-10,12H,7-8H2,1-4H3,(H,29,35)/t12-/m0/s1.
What are the key properties of (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 565.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 130467874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).