N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine

C50H46N16O5S2 — CID 159653721

IUPACN-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
SMILESCC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1.Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]cnc2n1
InChIInChI=1S/C26H24N8O3S.C24H22N8O2S/c1-15-31-23(24-26(32-15)30-14-29-24)21-11-18(10-17-4-7-20(8-5-17)38(3,36)37)12-28-25(21)34-19-6-9-22(27-13-19)33-16(2)35;1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h4-9,11-14H,10H2,1-3H3,(H,28,34)(H,27,33,35)(H,29,30,31,32);3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31)
InChIKeyMRXDNYHZYJUVMY-UHFFFAOYSA-N
MW1015.16 g/mol
LogP7.25
Rot. Bonds13

About N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine

N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine (PubChem CID 159653721) has the molecular formula C50H46N16O5S2 and a molecular weight of 1015.16 g/mol. Its IUPAC name is N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine.

Molecular Properties

Compound NameN-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
PubChem CID159653721
Molecular FormulaC50H46N16O5S2
Molecular Weight1015.16 g/mol
Exact Mass1014.33
IUPAC NameN-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
SMILESCC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1.Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]cnc2n1
InChIInChI=1S/C26H24N8O3S.C24H22N8O2S/c1-15-31-23(24-26(32-15)30-14-29-24)21-11-18(10-17-4-7-20(8-5-17)38(3,36)37)12-28-25(21)34-19-6-9-22(27-13-19)33-16(2)35;1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h4-9,11-14H,10H2,1-3H3,(H,28,34)(H,27,33,35)(H,29,30,31,32);3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31)
InChIKeyMRXDNYHZYJUVMY-UHFFFAOYSA-N
XLogP7.25
TPSA307.94 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.16
LogP ≤ 57.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridine
CID 118735335
2-(4-methylsulfonylphenyl)-N-pyridin-2-yl-3H-imidazo[4,5-c]pyridin-6-amine
CID 145977326
N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide
CID 66613756
N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 49785251
5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
CID 59548202
(R)-(1-(2-(5-(Methylsulfonyl)pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone
CID 89856983
US10172843, Example 77
CID 121379945
3-[1-[(4-Methylsulfonylphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136227352
N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide
CID 46944074
8-methyl-6-(4-methylphenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 53252569
3-amino-6-(4-methylsulfonylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrazine-2-carboxamide
CID 46833440
3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methylsulfonylphenyl)pyrazin-2-amine
CID 67426234

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The IUPAC name of N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine (CID 159653721) is N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine.
What is the SMILES notation for N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The canonical SMILES for N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine is CC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1.Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]cnc2n1.
What is the InChIKey of N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The InChIKey is MRXDNYHZYJUVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3S.C24H22N8O2S/c1-15-31-23(24-26(32-15)30-14-29-24)21-11-18(10-17-4-7-20(8-5-17)38(3,36)37)12-28-25(21)34-19-6-9-22(27-13-19)33-16(2)35;1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h4-9,11-14H,10H2,1-3H3,(H,28,34)(H,27,33,35)(H,29,30,31,32);3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31).
What are the key properties of N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine has a molecular weight of 1015.16 g/mol, XLogP of 7.25, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide;5-N-[3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine is sourced from PubChem (CID 159653721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).