(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

C25H25F3N10O3 — CID 139269331

IUPAC(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C25H25F3N10O3/c1-14(38-13-32-20-19(38)22(40)37(10-8-29)24(41)35(20)2)21(39)34-18-7-3-5-16(33-18)15-11-30-23(31-12-15)36-9-4-6-17(36)25(26,27)28/h3,5,7,11-14,17,19-20H,4,6,9-10H2,1-2H3,(H,33,34,39)/t14-,17+,19?,20?/m0/s1
InChIKeyAHBGIINQFYFNPB-UBXUEXKRSA-N
MW570.54 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (PubChem CID 139269331) has the molecular formula C25H25F3N10O3 and a molecular weight of 570.54 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
PubChem CID139269331
Molecular FormulaC25H25F3N10O3
Molecular Weight570.54 g/mol
Exact Mass570.21
IUPAC Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C25H25F3N10O3/c1-14(38-13-32-20-19(38)22(40)37(10-8-29)24(41)35(20)2)21(39)34-18-7-3-5-16(33-18)15-11-30-23(31-12-15)36-9-4-6-17(36)25(26,27)28/h3,5,7,11-14,17,19-20H,4,6,9-10H2,1-2H3,(H,33,34,39)/t14-,17+,19?,20?/m0/s1
InChIKeyAHBGIINQFYFNPB-UBXUEXKRSA-N
XLogP1.85
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide (CID 139269331) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.
What is the InChIKey of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
The InChIKey is AHBGIINQFYFNPB-UBXUEXKRSA-N. The full InChI is InChI=1S/C25H25F3N10O3/c1-14(38-13-32-20-19(38)22(40)37(10-8-29)24(41)35(20)2)21(39)34-18-7-3-5-16(33-18)15-11-30-23(31-12-15)36-9-4-6-17(36)25(26,27)28/h3,5,7,11-14,17,19-20H,4,6,9-10H2,1-2H3,(H,33,34,39)/t14-,17+,19?,20?/m0/s1.
What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide?
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide has a molecular weight of 570.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).