benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol

C33H40N6O6S — CID 87689342

IUPACbenzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C27H34N6O3.C6H6O3S/c1-20-2-3-21(19-34)14-26(20)29-18-22-4-5-28-27(30-22)31-23-15-24(32-6-10-35-11-7-32)17-25(16-23)33-8-12-36-13-9-33;7-10(8,9)6-4-2-1-3-5-6/h2-5,14-17,29,34H,6-13,18-19H2,1H3,(H,28,30,31);1-5H,(H,7,8,9)
InChIKeyBWZYKYCJBBZYGW-UHFFFAOYSA-N
MW648.79 g/mol
LogP4.24
Rot. Bonds9

About benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol

benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol (PubChem CID 87689342) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol.

Molecular Properties

Compound Namebenzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
PubChem CID87689342
Molecular FormulaC33H40N6O6S
Molecular Weight648.79 g/mol
Exact Mass648.27
IUPAC Namebenzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C27H34N6O3.C6H6O3S/c1-20-2-3-21(19-34)14-26(20)29-18-22-4-5-28-27(30-22)31-23-15-24(32-6-10-35-11-7-32)17-25(16-23)33-8-12-36-13-9-33;7-10(8,9)6-4-2-1-3-5-6/h2-5,14-17,29,34H,6-13,18-19H2,1H3,(H,28,30,31);1-5H,(H,7,8,9)
InChIKeyBWZYKYCJBBZYGW-UHFFFAOYSA-N
XLogP4.24
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl] benzenesulfonate
CID 87689630
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 69322619
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
CID 25015557
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
CID 87669436
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-N-methyl-5-morpholin-4-yl-N-propan-2-ylbenzamide
CID 69324515
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-[[1-[(4-methoxyphenyl)methyl]-3-methylindazol-4-yl]methyl]pyrimidine-2,4-diamine
CID 123472855
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine
CID 154587025

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol?
The IUPAC name of benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol (CID 87689342) is benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol.
What is the SMILES notation for benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol?
The canonical SMILES for benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol is Cc1ccc(CO)cc1NCc1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol?
The InChIKey is BWZYKYCJBBZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3.C6H6O3S/c1-20-2-3-21(19-34)14-26(20)29-18-22-4-5-28-27(30-22)31-23-15-24(32-6-10-35-11-7-32)17-25(16-23)33-8-12-36-13-9-33;7-10(8,9)6-4-2-1-3-5-6/h2-5,14-17,29,34H,6-13,18-19H2,1H3,(H,28,30,31);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol?
benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol has a molecular weight of 648.79 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]methylamino]-4-methylphenyl]methanol is sourced from PubChem (CID 87689342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).