N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide

C48H50F4N14O6 — CID 158107448

IUPACN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26F3N7O3.C23H24FN7O3/c1-4-11-34-21-19(23(37)35(12-5-2)24(34)38)31-20(32-21)15-8-10-18(30-13-15)33(6-3)22(36)16-7-9-17(29-14-16)25(26,27)28;1-4-10-30-20-18(22(33)31(11-5-2)23(30)34)27-19(28-20)14-7-9-17(26-12-14)29(3)21(32)15-6-8-16(24)25-13-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,31,32);6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28)
InChIKeyFQAALWIQPNZYRF-UHFFFAOYSA-N
MW995.01 g/mol
LogP6.43
Rot. Bonds15

About N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide

N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide (PubChem CID 158107448) has the molecular formula C48H50F4N14O6 and a molecular weight of 995.01 g/mol. Its IUPAC name is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide
PubChem CID158107448
Molecular FormulaC48H50F4N14O6
Molecular Weight995.01 g/mol
Exact Mass994.40
IUPAC NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26F3N7O3.C23H24FN7O3/c1-4-11-34-21-19(23(37)35(12-5-2)24(34)38)31-20(32-21)15-8-10-18(30-13-15)33(6-3)22(36)16-7-9-17(29-14-16)25(26,27)28;1-4-10-30-20-18(22(33)31(11-5-2)23(30)34)27-19(28-20)14-7-9-17(26-12-14)29(3)21(32)15-6-8-16(24)25-13-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,31,32);6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28)
InChIKeyFQAALWIQPNZYRF-UHFFFAOYSA-N
XLogP6.43
TPSA237.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.01
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

Atl802
CID 24780383
(R)-1-(3,4-difluorobenzyl)-2-(6-(3,3-difluoropiperidine-1-carbonyl)pyridin-3-yl)-5-ethyl-7-isopropyl-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 25159047
(R)-1-(3,4-difluorobenzyl)-2-(6-((2R,6S)-2,6-dimethylpiperidine-1-carbonyl)pyridin-3-yl)-5-ethyl-7-isopropyl-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54582659
(R)-1-(3,4-difluorobenzyl)-2-(6-(4,4-difluoropiperidine-1-carbonyl)pyridin-3-yl)-5-ethyl-7-isopropyl-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54582660
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(6-(piperidine-1-carbonyl)pyridin-3-yl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54585548
pyrrolidin-1-yl-[6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-3-pyridinyl]methanone
CID 145963806
N-methyl-6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxamide
CID 145975529
5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 89854068
7-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino]-4-(6-(trifluorometh-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156164104
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-pentan-3-ylpyridine-2-carboxamide
CID 156810938
5-[5-(4-Fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylpyridine-2-carboxamide
CID 156811102

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide (CID 158107448) is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(C)C(=O)c4ccc(F)nc4)nc3)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(N(CC)C(=O)c4ccc(C(F)(F)F)nc4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide?
The InChIKey is FQAALWIQPNZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3.C23H24FN7O3/c1-4-11-34-21-19(23(37)35(12-5-2)24(34)38)31-20(32-21)15-8-10-18(30-13-15)33(6-3)22(36)16-7-9-17(29-14-16)25(26,27)28;1-4-10-30-20-18(22(33)31(11-5-2)23(30)34)27-19(28-20)14-7-9-17(26-12-14)29(3)21(32)15-6-8-16(24)25-13-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,31,32);6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28).
What are the key properties of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide?
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide has a molecular weight of 995.01 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]-6-fluoro-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 158107448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).