2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide

C21H24N10O3S — CID 175274150

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nnc(-c2cncnc2N2CCC[C@@H]2C)s1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H24N10O3S/c1-11-6-5-7-30(11)15-13(8-22-9-23-15)18-26-27-20(35-18)25-17(32)12(2)31-10-24-16-14(31)19(33)29(4)21(34)28(16)3/h8-12H,5-7H2,1-4H3,(H,25,27,32)/t11-,12?/m0/s1
InChIKeyNTOXQIJEQGDIQY-PXYINDEMSA-N
MW496.56 g/mol
LogP0.93
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 175274150) has the molecular formula C21H24N10O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID175274150
Molecular FormulaC21H24N10O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nnc(-c2cncnc2N2CCC[C@@H]2C)s1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H24N10O3S/c1-11-6-5-7-30(11)15-13(8-22-9-23-15)18-26-27-20(35-18)25-17(32)12(2)31-10-24-16-14(31)19(33)29(4)21(34)28(16)3/h8-12H,5-7H2,1-4H3,(H,25,27,32)/t11-,12?/m0/s1
InChIKeyNTOXQIJEQGDIQY-PXYINDEMSA-N
XLogP0.93
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-2-yl]propanamide
CID 175274160
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[4-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]-1,3-thiazol-2-yl]propanamide
CID 175274162
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-fluoro-4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]propanamide
CID 175255630
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609350
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 90293462
(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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
CID 175255590
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 146289456
(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
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide (CID 175274150) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C(=O)Nc1nnc(-c2cncnc2N2CCC[C@@H]2C)s1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NTOXQIJEQGDIQY-PXYINDEMSA-N. The full InChI is InChI=1S/C21H24N10O3S/c1-11-6-5-7-30(11)15-13(8-22-9-23-15)18-26-27-20(35-18)25-17(32)12(2)31-10-24-16-14(31)19(33)29(4)21(34)28(16)3/h8-12H,5-7H2,1-4H3,(H,25,27,32)/t11-,12?/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 496.56 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 175274150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).