4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine

C41H38N10O4S2 — CID 91281460

IUPAC4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NCC(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1
InChIInChI=1S/C41H38N10O4S2/c1-5-56(52,53)32-14-10-30(11-15-32)38-35(27(4)49-40(43)50-38)19-7-29-9-21-37(47-24-29)46-22-25(2)57(54,55)33-16-12-31(13-17-33)39-34(26(3)48-41(44)51-39)18-6-28-8-20-36(42)45-23-28/h8-17,20-21,23-25H,5,22H2,1-4H3,(H2,42,45)(H,46,47)(H2,43,49,50)(H2,44,48,51)
InChIKeyKSMBPMGNGYSUJH-UHFFFAOYSA-N
MW798.95 g/mol
LogP4.62
Rot. Bonds9

About 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine

4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine (PubChem CID 91281460) has the molecular formula C41H38N10O4S2 and a molecular weight of 798.95 g/mol. Its IUPAC name is 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine
PubChem CID91281460
Molecular FormulaC41H38N10O4S2
Molecular Weight798.95 g/mol
Exact Mass798.25
IUPAC Name4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NCC(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1
InChIInChI=1S/C41H38N10O4S2/c1-5-56(52,53)32-14-10-30(11-15-32)38-35(27(4)49-40(43)50-38)19-7-29-9-21-37(47-24-29)46-22-25(2)57(54,55)33-16-12-31(13-17-33)39-34(26(3)48-41(44)51-39)18-6-28-8-20-36(42)45-23-28/h8-17,20-21,23-25H,5,22H2,1-4H3,(H2,42,45)(H,46,47)(H2,43,49,50)(H2,44,48,51)
InChIKeyKSMBPMGNGYSUJH-UHFFFAOYSA-N
XLogP4.62
TPSA235.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.95
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
(4-Methanesulfonyl-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44353996
N-(4-methylsulfinylphenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 44354001
2-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456715
7-(2-Aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
CID 91800632
2-N-methyl-4-N-[(4-methylsulfonylphenyl)methyl]-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 118716416
6-(5-methyl-2-pyridinyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033013
5-((4-Ethyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58072685
4-Ethyl-5-((6-methylpyridin-3-yl)ethynyl)-6-(4-(methylsulfonyl)phenyl)pyrimidine
CID 58072754
5-((4-Methyl-6-(4-(methylsulfonyl)phenyl)pyrimidin-5-yl)ethynyl)pyridin-2-amine
CID 58073050
N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine
CID 58235205

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine (CID 91281460) is 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine is CCS(=O)(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(NCC(C)S(=O)(=O)c3ccc(-c4nc(N)nc(C)c4C#Cc4ccc(N)nc4)cc3)nc2)cc1.
What is the InChIKey of 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine?
The InChIKey is KSMBPMGNGYSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N10O4S2/c1-5-56(52,53)32-14-10-30(11-15-32)38-35(27(4)49-40(43)50-38)19-7-29-9-21-37(47-24-29)46-22-25(2)57(54,55)33-16-12-31(13-17-33)39-34(26(3)48-41(44)51-39)18-6-28-8-20-36(42)45-23-28/h8-17,20-21,23-25H,5,22H2,1-4H3,(H2,42,45)(H,46,47)(H2,43,49,50)(H2,44,48,51).
What are the key properties of 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine?
4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine has a molecular weight of 798.95 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[5-[2-[2-amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 91281460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).