(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide

C25H28FN7O3S — CID 175255911

IUPAC(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
SMILESCc1sc(NC(=O)[C@H](C)n2ncc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(N2CCC[C@@H]2C)c(F)c1
InChIInChI=1S/C25H28FN7O3S/c1-13-7-6-10-32(13)18-9-8-16(11-17(18)26)20-15(3)37-24(28-20)29-22(34)14(2)33-21-19(12-27-33)30(4)25(36)31(5)23(21)35/h8-9,11-14H,6-7,10H2,1-5H3,(H,28,29,34)/t13-,14-/m0/s1
InChIKeyLYJMBOFZAXGOTI-KBPBESRZSA-N
MW525.61 g/mol
LogP3.19
Rot. Bonds5

About (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide

(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide (PubChem CID 175255911) has the molecular formula C25H28FN7O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
PubChem CID175255911
Molecular FormulaC25H28FN7O3S
Molecular Weight525.61 g/mol
Exact Mass525.20
IUPAC Name(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide
SMILESCc1sc(NC(=O)[C@H](C)n2ncc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(N2CCC[C@@H]2C)c(F)c1
InChIInChI=1S/C25H28FN7O3S/c1-13-7-6-10-32(13)18-9-8-16(11-17(18)26)20-15(3)37-24(28-20)29-22(34)14(2)33-21-19(12-27-33)30(4)25(36)31(5)23(21)35/h8-9,11-14H,6-7,10H2,1-5H3,(H,28,29,34)/t13-,14-/m0/s1
InChIKeyLYJMBOFZAXGOTI-KBPBESRZSA-N
XLogP3.19
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide (CID 175255911) is (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide is Cc1sc(NC(=O)[C@H](C)n2ncc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(N2CCC[C@@H]2C)c(F)c1.
What is the InChIKey of (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is LYJMBOFZAXGOTI-KBPBESRZSA-N. The full InChI is InChI=1S/C25H28FN7O3S/c1-13-7-6-10-32(13)18-9-8-16(11-17(18)26)20-15(3)37-24(28-20)29-22(34)14(2)33-21-19(12-27-33)30(4)25(36)31(5)23(21)35/h8-9,11-14H,6-7,10H2,1-5H3,(H,28,29,34)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide?
(2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 525.61 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-5-methyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 175255911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).