[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate

C32H36N6O5S — CID 87689630

IUPAC[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C32H36N6O5S/c1-24-7-8-29(43-44(39,40)30-5-3-2-4-6-30)22-31(24)34-23-25-9-10-33-32(35-25)36-26-19-27(37-11-15-41-16-12-37)21-28(20-26)38-13-17-42-18-14-38/h2-10,19-22,34H,11-18,23H2,1H3,(H,33,35,36)
InChIKeyVBYVNLQSIQBMIV-UHFFFAOYSA-N
MW616.74 g/mol
LogP4.58
Rot. Bonds10

About [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate (PubChem CID 87689630) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate
PubChem CID87689630
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Name[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C32H36N6O5S/c1-24-7-8-29(43-44(39,40)30-5-3-2-4-6-30)22-31(24)34-23-25-9-10-33-32(35-25)36-26-19-27(37-11-15-41-16-12-37)21-28(20-26)38-13-17-42-18-14-38/h2-10,19-22,34H,11-18,23H2,1H3,(H,33,35,36)
InChIKeyVBYVNLQSIQBMIV-UHFFFAOYSA-N
XLogP4.58
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
CID 87689342
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
CID 87669436
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine
CID 123472855
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 69090229
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026
4-N-[(2-methylphenyl)methyl]-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112889811
[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 69322619

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate?
The IUPAC name of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate (CID 87689630) is [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate?
The InChIKey is VBYVNLQSIQBMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-24-7-8-29(43-44(39,40)30-5-3-2-4-6-30)22-31(24)34-23-25-9-10-33-32(35-25)36-26-19-27(37-11-15-41-16-12-37)21-28(20-26)38-13-17-42-18-14-38/h2-10,19-22,34H,11-18,23H2,1H3,(H,33,35,36).
What are the key properties of [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate?
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate has a molecular weight of 616.74 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate is sourced from PubChem (CID 87689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).