1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C26H30N6OS — CID 140936176

IUPAC1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C26H30N6OS/c1-17(2)34-23-6-4-3-5-21(23)29-25-24-22(11-14-27-24)30-26(31-25)28-18-7-9-19(10-8-18)32-15-12-20(33)13-16-32/h3-11,14,17,20,27,33H,12-13,15-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyTXEOSCMQHTXLBD-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.91
Rot. Bonds7

About 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 140936176) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID140936176
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C26H30N6OS/c1-17(2)34-23-6-4-3-5-21(23)29-25-24-22(11-14-27-24)30-26(31-25)28-18-7-9-19(10-8-18)32-15-12-20(33)13-16-32/h3-11,14,17,20,27,33H,12-13,15-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyTXEOSCMQHTXLBD-UHFFFAOYSA-N
XLogP5.91
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 140936164
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
4-[[4-(2-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 140936146
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
1-N-ethyl-2-N-[2-[(4-morpholin-4-ylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]benzene-1,2-diamine
CID 147839754
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936141
15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 86267609

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 140936176) is 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is CC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2cc[nH]c12.
What is the InChIKey of 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is TXEOSCMQHTXLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-17(2)34-23-6-4-3-5-21(23)29-25-24-22(11-14-27-24)30-26(31-25)28-18-7-9-19(10-8-18)32-15-12-20(33)13-16-32/h3-11,14,17,20,27,33H,12-13,15-16H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 474.63 g/mol, XLogP of 5.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 140936176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).