(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]pyrimidin-4-yl]propanamide

C25H24F3N9O4 — CID 139269400

IUPAC(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]pyrimidin-4-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C25H24F3N9O4/c1-12-7-16(34-41-12)10-36-23(39)19-21(35(4)24(36)40)31-11-37(19)14(3)22(38)33-18-5-6-29-20(32-18)15-8-17(25(26,27)28)13(2)30-9-15/h5-9,11,14,19,21H,10H2,1-4H3,(H,29,32,33,38)/t14-,19?,21?/m0/s1
InChIKeyHMEXPJLBOWWJAM-ZENHMJIWSA-N
MW571.52 g/mol
LogP2.62
Rot. Bonds6

About (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]pyrimidin-4-yl]propanamide

(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]pyrimidin-4-yl]propanamide (PubChem CID 139269400) has the molecular formula C25H24F3N9O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is (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]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(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]pyrimidin-4-yl]propanamide
PubChem CID139269400
Molecular FormulaC25H24F3N9O4
Molecular Weight571.52 g/mol
Exact Mass571.19
IUPAC Name(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]pyrimidin-4-yl]propanamide
SMILESCc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)N(C)C2=O)no1
InChIInChI=1S/C25H24F3N9O4/c1-12-7-16(34-41-12)10-36-23(39)19-21(35(4)24(36)40)31-11-37(19)14(3)22(38)33-18-5-6-29-20(32-18)15-8-17(25(26,27)28)13(2)30-9-15/h5-9,11,14,19,21H,10H2,1-4H3,(H,29,32,33,38)/t14-,19?,21?/m0/s1
InChIKeyHMEXPJLBOWWJAM-ZENHMJIWSA-N
XLogP2.62
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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]pyrimidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]pyrimidin-4-yl]propanamide?
The IUPAC name of (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]pyrimidin-4-yl]propanamide (CID 139269400) is (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]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (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]pyrimidin-4-yl]propanamide?
The canonical SMILES for (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]pyrimidin-4-yl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(C)c(C(F)(F)F)c4)n3)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-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide?
The InChIKey is HMEXPJLBOWWJAM-ZENHMJIWSA-N. The full InChI is InChI=1S/C25H24F3N9O4/c1-12-7-16(34-41-12)10-36-23(39)19-21(35(4)24(36)40)31-11-37(19)14(3)22(38)33-18-5-6-29-20(32-18)15-8-17(25(26,27)28)13(2)30-9-15/h5-9,11,14,19,21H,10H2,1-4H3,(H,29,32,33,38)/t14-,19?,21?/m0/s1.
What are the key properties of (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]pyrimidin-4-yl]propanamide?
(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]pyrimidin-4-yl]propanamide has a molecular weight of 571.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-dioxo-4,5-dihydropurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 139269400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).