5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile

C37H38N6O3S2 — CID 23544457

IUPAC5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CO)CC4)c3)n2)c(-c2cccc(OCc3ccccc3)c2)c1C#N
InChIInChI=1S/C37H38N6O3S2/c1-47-36-32(24-38)34(28-10-5-12-30(22-28)46-25-27-8-3-2-4-9-27)35(48-36)33-14-15-39-37(41-33)40-29-11-6-13-31(23-29)45-21-7-16-42-17-19-43(26-44)20-18-42/h2-6,8-15,22-23,44H,7,16-21,25-26H2,1H3,(H,39,40,41)
InChIKeyKFYLAOMTFQWLNR-UHFFFAOYSA-N
MW678.88 g/mol
LogP7.12
Rot. Bonds14

About 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile

5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile (PubChem CID 23544457) has the molecular formula C37H38N6O3S2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
PubChem CID23544457
Molecular FormulaC37H38N6O3S2
Molecular Weight678.88 g/mol
Exact Mass678.24
IUPAC Name5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CO)CC4)c3)n2)c(-c2cccc(OCc3ccccc3)c2)c1C#N
InChIInChI=1S/C37H38N6O3S2/c1-47-36-32(24-38)34(28-10-5-12-30(22-28)46-25-27-8-3-2-4-9-27)35(48-36)33-14-15-39-37(41-33)40-29-11-6-13-31(23-29)45-21-7-16-42-17-19-43(26-44)20-18-42/h2-6,8-15,22-23,44H,7,16-21,25-26H2,1H3,(H,39,40,41)
InChIKeyKFYLAOMTFQWLNR-UHFFFAOYSA-N
XLogP7.12
TPSA106.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
CID 23544424
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143
3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
CID 10138422
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 10300194
N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
CID 23544551
S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
CID 2821178
5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 71104515

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile?
The IUPAC name of 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile (CID 23544457) is 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CO)CC4)c3)n2)c(-c2cccc(OCc3ccccc3)c2)c1C#N.
What is the InChIKey of 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile?
The InChIKey is KFYLAOMTFQWLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O3S2/c1-47-36-32(24-38)34(28-10-5-12-30(22-28)46-25-27-8-3-2-4-9-27)35(48-36)33-14-15-39-37(41-33)40-29-11-6-13-31(23-29)45-21-7-16-42-17-19-43(26-44)20-18-42/h2-6,8-15,22-23,44H,7,16-21,25-26H2,1H3,(H,39,40,41).
What are the key properties of 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile?
5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile has a molecular weight of 678.88 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 23544457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).