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

C28H27F3N10O4 — CID 130464498

IUPAC(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)c3)n(C)c2=O)no1
InChIInChI=1S/C28H27F3N10O4/c1-15-9-19(37-45-15)13-40-25(43)22-23(38(3)27(40)44)35-14-41(22)16(2)24(42)36-18-6-7-32-20(10-18)17-11-33-26(34-12-17)39-8-4-5-21(39)28(29,30)31/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,32,36,42)/t16-,21-/m0/s1
InChIKeyBFOBTZCXWZUERB-KKSFZXQISA-N
MW624.58 g/mol
LogP2.82
Rot. Bonds7

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide (PubChem CID 130464498) has the molecular formula C28H27F3N10O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide
PubChem CID130464498
Molecular FormulaC28H27F3N10O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)c3)n(C)c2=O)no1
InChIInChI=1S/C28H27F3N10O4/c1-15-9-19(37-45-15)13-40-25(43)22-23(38(3)27(40)44)35-14-41(22)16(2)24(42)36-18-6-7-32-20(10-18)17-11-33-26(34-12-17)39-8-4-5-21(39)28(29,30)31/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,32,36,42)/t16-,21-/m0/s1
InChIKeyBFOBTZCXWZUERB-KKSFZXQISA-N
XLogP2.82
TPSA158.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
CID 118961035
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 130464446
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118476092
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 118961301
(2S)-2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
CID 162615375
(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 118961201
(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-dioxopurin-7-yl]propanamide
CID 118961089
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]acetamide
CID 118476096
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961349
(2S)-N-[6-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide
CID 130464476
2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 118961190
(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
CID 130464530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide (CID 130464498) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C(F)(F)F)nc4)c3)n(C)c2=O)no1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide?
The InChIKey is BFOBTZCXWZUERB-KKSFZXQISA-N. The full InChI is InChI=1S/C28H27F3N10O4/c1-15-9-19(37-45-15)13-40-25(43)22-23(38(3)27(40)44)35-14-41(22)16(2)24(42)36-18-6-7-32-20(10-18)17-11-33-26(34-12-17)39-8-4-5-21(39)28(29,30)31/h6-7,9-12,14,16,21H,4-5,8,13H2,1-3H3,(H,32,36,42)/t16-,21-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide?
(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide has a molecular weight of 624.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-4-pyridinyl]propanamide is sourced from PubChem (CID 130464498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).