(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

C24H27N9O4S — CID 130464441

IUPAC(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H27N9O4S/c1-13-6-5-7-31(13)23-25-8-16(9-26-23)21-29-17(11-38-21)28-20(35)15(3)33-12-27-19-18(33)22(36)32(10-14(2)34)24(37)30(19)4/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,35)/t13-,15+/m1/s1
InChIKeyZQSPWPYFJKMFJM-HIFRSBDPSA-N
MW537.61 g/mol
LogP1.59
Rot. Bonds7

About (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 130464441) has the molecular formula C24H27N9O4S and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
PubChem CID130464441
Molecular FormulaC24H27N9O4S
Molecular Weight537.61 g/mol
Exact Mass537.19
IUPAC Name(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C24H27N9O4S/c1-13-6-5-7-31(13)23-25-8-16(9-26-23)21-29-17(11-38-21)28-20(35)15(3)33-12-27-19-18(33)22(36)32(10-14(2)34)24(37)30(19)4/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,35)/t13-,15+/m1/s1
InChIKeyZQSPWPYFJKMFJM-HIFRSBDPSA-N
XLogP1.59
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 130464441) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is ZQSPWPYFJKMFJM-HIFRSBDPSA-N. The full InChI is InChI=1S/C24H27N9O4S/c1-13-6-5-7-31(13)23-25-8-16(9-26-23)21-29-17(11-38-21)28-20(35)15(3)33-12-27-19-18(33)22(36)32(10-14(2)34)24(37)30(19)4/h8-9,11-13,15H,5-7,10H2,1-4H3,(H,28,35)/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 537.61 g/mol, XLogP of 1.59, 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-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 130464441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).