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

C25H24F2N8O4S — CID 130464493

IUPAC(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H24F2N8O4S/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15/h6-8,10-11,14H,9H2,1-5H3,(H,30,36)/t14-/m0/s1
InChIKeyMTSUMEVYIYHULW-AWEZNQCLSA-N
MW570.58 g/mol
LogP3.38
Rot. Bonds7

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

(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 130464493) has the molecular formula C25H24F2N8O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
PubChem CID130464493
Molecular FormulaC25H24F2N8O4S
Molecular Weight570.58 g/mol
Exact Mass570.16
IUPAC Name(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1
InChIInChI=1S/C25H24F2N8O4S/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15/h6-8,10-11,14H,9H2,1-5H3,(H,30,36)/t14-/m0/s1
InChIKeyMTSUMEVYIYHULW-AWEZNQCLSA-N
XLogP3.38
TPSA142.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 130464493) is (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)no1.
What is the InChIKey of (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is MTSUMEVYIYHULW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24F2N8O4S/c1-12-6-16(32-39-12)9-34-23(37)19-20(33(5)24(34)38)29-11-35(19)14(3)21(36)30-18-10-40-22(31-18)15-7-17(25(4,26)27)13(2)28-8-15/h6-8,10-11,14H,9H2,1-5H3,(H,30,36)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 570.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 130464493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).