(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

C24H20F3N9O4 — CID 118960984

IUPAC(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCc1cc(-c2cncc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(F)(F)F
InChIInChI=1S/C24H20F3N9O4/c1-12-6-14(7-29-19(12)24(25,26)27)16-8-28-9-17(31-16)32-21(37)13(2)36-11-30-20-18(36)22(38)35(23(39)34(20)3)10-15-4-5-40-33-15/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)/t13-/m0/s1
InChIKeyBPCZABOCGVZEBN-ZDUSSCGKSA-N
MW555.48 g/mol
LogP2.31
Rot. Bonds6

About (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide

(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 118960984) has the molecular formula C24H20F3N9O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
PubChem CID118960984
Molecular FormulaC24H20F3N9O4
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
SMILESCc1cc(-c2cncc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(F)(F)F
InChIInChI=1S/C24H20F3N9O4/c1-12-6-14(7-29-19(12)24(25,26)27)16-8-28-9-17(31-16)32-21(37)13(2)36-11-30-20-18(36)22(38)35(23(39)34(20)3)10-15-4-5-40-33-15/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)/t13-/m0/s1
InChIKeyBPCZABOCGVZEBN-ZDUSSCGKSA-N
XLogP2.31
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 118960984) is (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is Cc1cc(-c2cncc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3ccon3)c(=O)n4C)n2)cnc1C(F)(F)F.
What is the InChIKey of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
The InChIKey is BPCZABOCGVZEBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F3N9O4/c1-12-6-14(7-29-19(12)24(25,26)27)16-8-28-9-17(31-16)32-21(37)13(2)36-11-30-20-18(36)22(38)35(23(39)34(20)3)10-15-4-5-40-33-15/h4-9,11,13H,10H2,1-3H3,(H,31,32,37)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide?
(2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 555.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 118960984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).