(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

C23H26F3N9O4S — CID 118969945

IUPAC(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c(N[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)c(N)n(C)c1=O
InChIInChI=1S/C23H26F3N9O4S/c1-11(36)9-35-20(38)16(17(27)33(3)22(35)39)30-12(2)18(37)31-15-10-40-19(32-15)13-7-28-21(29-8-13)34-6-4-5-14(34)23(24,25)26/h7-8,10,12,14,30H,4-6,9,27H2,1-3H3,(H,31,37)/t12-,14-/m0/s1
InChIKeyNGIRANYLIRQRQF-JSGCOSHPSA-N
MW581.58 g/mol
LogP1.60
Rot. Bonds8

About (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118969945) has the molecular formula C23H26F3N9O4S and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
PubChem CID118969945
Molecular FormulaC23H26F3N9O4S
Molecular Weight581.58 g/mol
Exact Mass581.18
IUPAC Name(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCC(=O)Cn1c(=O)c(N[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)c(N)n(C)c1=O
InChIInChI=1S/C23H26F3N9O4S/c1-11(36)9-35-20(38)16(17(27)33(3)22(35)39)30-12(2)18(37)31-15-10-40-19(32-15)13-7-28-21(29-8-13)34-6-4-5-14(34)23(24,25)26/h7-8,10,12,14,30H,4-6,9,27H2,1-3H3,(H,31,37)/t12-,14-/m0/s1
InChIKeyNGIRANYLIRQRQF-JSGCOSHPSA-N
XLogP1.60
TPSA170.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-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-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 118969945) is (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CC(=O)Cn1c(=O)c(N[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)c(N)n(C)c1=O.
What is the InChIKey of (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is NGIRANYLIRQRQF-JSGCOSHPSA-N. The full InChI is InChI=1S/C23H26F3N9O4S/c1-11(36)9-35-20(38)16(17(27)33(3)22(35)39)30-12(2)18(37)31-15-10-40-19(32-15)13-7-28-21(29-8-13)34-6-4-5-14(34)23(24,25)26/h7-8,10,12,14,30H,4-6,9,27H2,1-3H3,(H,31,37)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 581.58 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-amino-1-methyl-2,4-dioxo-3-(2-oxopropyl)pyrimidin-5-yl]amino]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118969945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).