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

C22H24FN9O3S — CID 175274162

IUPAC2-(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
SMILESCC1CCCN1c1ncncc1-c1nc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)sc1F
InChIInChI=1S/C22H24FN9O3S/c1-11-6-5-7-31(11)17-13(8-24-9-25-17)14-16(23)36-21(27-14)28-19(33)12(2)32-10-26-18-15(32)20(34)30(4)22(35)29(18)3/h8-12H,5-7H2,1-4H3,(H,27,28,33)
InChIKeyKDSXYCKWTCOHRM-UHFFFAOYSA-N
MW513.56 g/mol
LogP1.67
Rot. Bonds5

About 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

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 (PubChem CID 175274162) has the molecular formula C22H24FN9O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175274162
Molecular FormulaC22H24FN9O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Name2-(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
SMILESCC1CCCN1c1ncncc1-c1nc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)sc1F
InChIInChI=1S/C22H24FN9O3S/c1-11-6-5-7-31(11)17-13(8-24-9-25-17)14-16(23)36-21(27-14)28-19(33)12(2)32-10-26-18-15(32)20(34)30(4)22(35)29(18)3/h8-12H,5-7H2,1-4H3,(H,27,28,33)
InChIKeyKDSXYCKWTCOHRM-UHFFFAOYSA-N
XLogP1.67
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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-[4-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 175274150
(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
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
(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
(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
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
CID 175473713
(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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCN1c1ncncc1-c1nc(NC(=O)C(C)n2cnc3c2c(=O)n(C)c(=O)n3C)sc1F.
What is the InChIKey of 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?
The InChIKey is KDSXYCKWTCOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O3S/c1-11-6-5-7-31(11)17-13(8-24-9-25-17)14-16(23)36-21(27-14)28-19(33)12(2)32-10-26-18-15(32)20(34)30(4)22(35)29(18)3/h8-12H,5-7H2,1-4H3,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 513.56 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175274162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).