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

C24H25F3N10O3 — CID 126614774

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESCC1C[C@@H](C(F)(F)F)N(c2ncc(-c3nccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)n3)cn2)C1
InChIInChI=1S/C24H25F3N10O3/c1-12-7-15(24(25,26)27)36(10-12)22-29-8-14(9-30-22)18-28-6-5-16(32-18)33-20(38)13(2)37-11-31-19-17(37)21(39)35(4)23(40)34(19)3/h5-6,8-9,11-13,15H,7,10H2,1-4H3,(H,28,32,33,38)/t12?,13-,15-/m0/s1
InChIKeyQLJNYDAIYCZEGB-MHEXWIEDSA-N
MW558.53 g/mol
LogP1.66
Rot. Bonds5

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

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 126614774) has the molecular formula C24H25F3N10O3 and a molecular weight of 558.53 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
PubChem CID126614774
Molecular FormulaC24H25F3N10O3
Molecular Weight558.53 g/mol
Exact Mass558.21
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
SMILESCC1C[C@@H](C(F)(F)F)N(c2ncc(-c3nccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)n3)cn2)C1
InChIInChI=1S/C24H25F3N10O3/c1-12-7-15(24(25,26)27)36(10-12)22-29-8-14(9-30-22)18-28-6-5-16(32-18)33-20(38)13(2)37-11-31-19-17(37)21(39)35(4)23(40)34(19)3/h5-6,8-9,11-13,15H,7,10H2,1-4H3,(H,28,32,33,38)/t12?,13-,15-/m0/s1
InChIKeyQLJNYDAIYCZEGB-MHEXWIEDSA-N
XLogP1.66
TPSA145.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 126614774) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is CC1C[C@@H](C(F)(F)F)N(c2ncc(-c3nccc(NC(=O)[C@H](C)n4cnc5c4c(=O)n(C)c(=O)n5C)n3)cn2)C1.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
The InChIKey is QLJNYDAIYCZEGB-MHEXWIEDSA-N. The full InChI is InChI=1S/C24H25F3N10O3/c1-12-7-15(24(25,26)27)36(10-12)22-29-8-14(9-30-22)18-28-6-5-16(32-18)33-20(38)13(2)37-11-31-19-17(37)21(39)35(4)23(40)34(19)3/h5-6,8-9,11-13,15H,7,10H2,1-4H3,(H,28,32,33,38)/t12?,13-,15-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 558.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 126614774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).