(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

C27H29N11O4 — CID 130464446

IUPAC(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
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C27H29N11O4/c1-15-6-5-9-36(15)26-29-11-18(12-30-26)22-28-8-7-20(32-22)33-24(39)17(3)38-14-31-23-21(38)25(40)37(27(41)35(23)4)13-19-10-16(2)42-34-19/h7-8,10-12,14-15,17H,5-6,9,13H2,1-4H3,(H,28,32,33,39)/t15-,17+/m1/s1
InChIKeyCAUFFWWEWFPVNJ-WBVHZDCISA-N
MW571.60 g/mol
LogP1.68
Rot. Bonds7

About (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

(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 (PubChem CID 130464446) has the molecular formula C27H29N11O4 and a molecular weight of 571.60 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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
PubChem CID130464446
Molecular FormulaC27H29N11O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name(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
SMILESCc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C)nc4)n3)n(C)c2=O)no1
InChIInChI=1S/C27H29N11O4/c1-15-6-5-9-36(15)26-29-11-18(12-30-26)22-28-8-7-20(32-22)33-24(39)17(3)38-14-31-23-21(38)25(40)37(27(41)35(23)4)13-19-10-16(2)42-34-19/h7-8,10-12,14-15,17H,5-6,9,13H2,1-4H3,(H,28,32,33,39)/t15-,17+/m1/s1
InChIKeyCAUFFWWEWFPVNJ-WBVHZDCISA-N
XLogP1.68
TPSA171.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (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 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-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 130464446) is (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.
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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3ccnc(-c4cnc(N5CCC[C@H]5C)nc4)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-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The InChIKey is CAUFFWWEWFPVNJ-WBVHZDCISA-N. The full InChI is InChI=1S/C27H29N11O4/c1-15-6-5-9-36(15)26-29-11-18(12-30-26)22-28-8-7-20(32-22)33-24(39)17(3)38-14-31-23-21(38)25(40)37(27(41)35(23)4)13-19-10-16(2)42-34-19/h7-8,10-12,14-15,17H,5-6,9,13H2,1-4H3,(H,28,32,33,39)/t15-,17+/m1/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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
(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 has a molecular weight of 571.60 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 14 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-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 130464446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).