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]-2-pyridinyl]propanamide

C28H27F3N10O4 — CID 118961055

IUPAC2-[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]-2-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(N5CCCC5C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C28H27F3N10O4/c1-15-10-18(37-45-15)13-40-25(43)22-23(38(3)27(40)44)34-14-41(22)16(2)24(42)36-21-8-4-6-19(35-21)17-11-32-26(33-12-17)39-9-5-7-20(39)28(29,30)31/h4,6,8,10-12,14,16,20H,5,7,9,13H2,1-3H3,(H,35,36,42)
InChIKeySELZLURRXNIGSN-UHFFFAOYSA-N
MW624.58 g/mol
LogP2.82
Rot. Bonds7

About 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]-2-pyridinyl]propanamide

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]-2-pyridinyl]propanamide (PubChem CID 118961055) has the molecular formula C28H27F3N10O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is 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]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[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]-2-pyridinyl]propanamide
PubChem CID118961055
Molecular FormulaC28H27F3N10O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name2-[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]-2-pyridinyl]propanamide
SMILESCc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(N5CCCC5C(F)(F)F)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C28H27F3N10O4/c1-15-10-18(37-45-15)13-40-25(43)22-23(38(3)27(40)44)34-14-41(22)16(2)24(42)36-21-8-4-6-19(35-21)17-11-32-26(33-12-17)39-9-5-7-20(39)28(29,30)31/h4,6,8,10-12,14,16,20H,5,7,9,13H2,1-3H3,(H,35,36,42)
InChIKeySELZLURRXNIGSN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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]-2-pyridinyl]propanamide?
The IUPAC name of 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]-2-pyridinyl]propanamide (CID 118961055) is 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]-2-pyridinyl]propanamide.
What is the SMILES notation for 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]-2-pyridinyl]propanamide?
The canonical SMILES for 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]-2-pyridinyl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3cccc(-c4cnc(N5CCCC5C(F)(F)F)nc4)n3)n(C)c2=O)no1.
What is the InChIKey of 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]-2-pyridinyl]propanamide?
The InChIKey is SELZLURRXNIGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N10O4/c1-15-10-18(37-45-15)13-40-25(43)22-23(38(3)27(40)44)34-14-41(22)16(2)24(42)36-21-8-4-6-19(35-21)17-11-32-26(33-12-17)39-9-5-7-20(39)28(29,30)31/h4,6,8,10-12,14,16,20H,5,7,9,13H2,1-3H3,(H,35,36,42).
What are the key properties of 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]-2-pyridinyl]propanamide?
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]-2-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 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]-2-pyridinyl]propanamide is sourced from PubChem (CID 118961055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).