1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C26H30N6O3S — CID 134303347

IUPAC1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCn1ccc2nc(Nc3ccc(N4CCC(O)CC4)cc3)nc(NCc3ccccc3S(C)(=O)=O)c21
InChIInChI=1S/C26H30N6O3S/c1-31-14-13-22-24(31)25(27-17-18-5-3-4-6-23(18)36(2,34)35)30-26(29-22)28-19-7-9-20(10-8-19)32-15-11-21(33)12-16-32/h3-10,13-14,21,33H,11-12,15-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyGLIHOEHKBAGERF-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.69
Rot. Bonds7

About 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 134303347) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID134303347
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCn1ccc2nc(Nc3ccc(N4CCC(O)CC4)cc3)nc(NCc3ccccc3S(C)(=O)=O)c21
InChIInChI=1S/C26H30N6O3S/c1-31-14-13-22-24(31)25(27-17-18-5-3-4-6-23(18)36(2,34)35)30-26(29-22)28-19-7-9-20(10-8-19)32-15-11-21(33)12-16-32/h3-10,13-14,21,33H,11-12,15-17H2,1-2H3,(H2,27,28,29,30)
InChIKeyGLIHOEHKBAGERF-UHFFFAOYSA-N
XLogP3.69
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.69
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

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
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
N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 161431998
1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 163785259
1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-4-yl]pyrrolidin-3-ol
CID 123259958
(3S)-1-[5-amino-6-[(2-methylsulfonylphenyl)methylamino]-2-propan-2-yloxypyrimidin-3-ium-4-yl]pyrrolidin-3-ol
CID 144802566
1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid
CID 87381383
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 134303347) is 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is Cn1ccc2nc(Nc3ccc(N4CCC(O)CC4)cc3)nc(NCc3ccccc3S(C)(=O)=O)c21.
What is the InChIKey of 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is GLIHOEHKBAGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-31-14-13-22-24(31)25(27-17-18-5-3-4-6-23(18)36(2,34)35)30-26(29-22)28-19-7-9-20(10-8-19)32-15-11-21(33)12-16-32/h3-10,13-14,21,33H,11-12,15-17H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 506.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 134303347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).