(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

C23H19F3N8O4S — CID 147144320

IUPAC(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCc1cc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4csc(-c5cnc(C(F)(F)F)c(C)c5)n4)c3c2=O)no1
InChIInChI=1S/C23H19F3N8O4S/c1-10-4-13(6-27-17(10)23(24,25)26)20-30-15(8-39-20)29-19(35)12(3)34-9-28-18-16(34)21(36)33(22(37)31-18)7-14-5-11(2)38-32-14/h4-6,8-9,12H,7H2,1-3H3,(H,29,35)(H,31,37)/t12-/m0/s1
InChIKeyBSSVCVDNVWQSLQ-LBPRGKRZSA-N
MW560.52 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 147144320) has the molecular formula C23H19F3N8O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID147144320
Molecular FormulaC23H19F3N8O4S
Molecular Weight560.52 g/mol
Exact Mass560.12
IUPAC Name(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCc1cc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4csc(-c5cnc(C(F)(F)F)c(C)c5)n4)c3c2=O)no1
InChIInChI=1S/C23H19F3N8O4S/c1-10-4-13(6-27-17(10)23(24,25)26)20-30-15(8-39-20)29-19(35)12(3)34-9-28-18-16(34)21(36)33(22(37)31-18)7-14-5-11(2)38-32-14/h4-6,8-9,12H,7H2,1-3H3,(H,29,35)(H,31,37)/t12-/m0/s1
InChIKeyBSSVCVDNVWQSLQ-LBPRGKRZSA-N
XLogP3.28
TPSA153.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 139269402
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269515
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 53322494
5-fluoro-4-methyl-N-(5-(5-methyl-2-(5-methylisoxazol-3-yl)thiazol-4-yl)pyridin-2-yl)nicotinamide
CID 70980271
N-(5-(5-ethyl-2-(5-methylisoxazol-3-yl)thiazol-4-yl)pyridin-2-yl)-5-fluoro-4-methylnicotinamide
CID 71010065
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 139269324
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 139269385
(2S)-N-[2-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
CID 139269391
2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 139269490
(2S)-N-[2-[2-(diethylamino)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
CID 139269328
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-imidazol-1-yl-3-pyridinyl)pyridine-3-carboxamide
CID 32215437
N-[2-(3,5-Dimethyl-1,2-oxazol-4-YL)ethyl]-1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-4-carboxamide
CID 20952056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 147144320) is (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is Cc1cc(Cn2c(=O)[nH]c3ncn([C@@H](C)C(=O)Nc4csc(-c5cnc(C(F)(F)F)c(C)c5)n4)c3c2=O)no1.
What is the InChIKey of (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is BSSVCVDNVWQSLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19F3N8O4S/c1-10-4-13(6-27-17(10)23(24,25)26)20-30-15(8-39-20)29-19(35)12(3)34-9-28-18-16(34)21(36)33(22(37)31-18)7-14-5-11(2)38-32-14/h4-6,8-9,12H,7H2,1-3H3,(H,29,35)(H,31,37)/t12-/m0/s1.
What are the key properties of (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 560.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-3H-purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 147144320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).