1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol

C25H25N5O3S — CID 91392705

IUPAC1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C25H25N5O3S/c1-17-16-26-25(27-18-2-4-19(5-3-18)29-12-14-33-15-13-29)28-24(17)34-21-8-6-20(7-9-21)30-22(31)10-11-23(30)32/h2-11,16,31-32H,12-15H2,1H3,(H,26,27,28)
InChIKeyXOSFWLBJJDLJJU-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.72
Rot. Bonds6

About 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol

1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol (PubChem CID 91392705) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
PubChem CID91392705
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C25H25N5O3S/c1-17-16-26-25(27-18-2-4-19(5-3-18)29-12-14-33-15-13-29)28-24(17)34-21-8-6-20(7-9-21)30-22(31)10-11-23(30)32/h2-11,16,31-32H,12-15H2,1H3,(H,26,27,28)
InChIKeyXOSFWLBJJDLJJU-UHFFFAOYSA-N
XLogP4.72
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
CID 59491547
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
4-(4-aminophenyl)sulfanyl-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;ethane;molecular hydrogen
CID 143728275
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
N-[4-[5-methoxy-2-[4-(methylamino)anilino]pyrimidin-4-yl]sulfanylphenyl]-3-(4-morpholin-4-ylanilino)propanamide
CID 143728289
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol?
The IUPAC name of 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol (CID 91392705) is 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol?
The InChIKey is XOSFWLBJJDLJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17-16-26-25(27-18-2-4-19(5-3-18)29-12-14-33-15-13-29)28-24(17)34-21-8-6-20(7-9-21)30-22(31)10-11-23(30)32/h2-11,16,31-32H,12-15H2,1H3,(H,26,27,28).
What are the key properties of 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol?
1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol has a molecular weight of 475.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol is sourced from PubChem (CID 91392705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).