3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol

C23H32N6O4 — CID 118548414

IUPAC3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1cc(Nc2ncnc3[nH]cc(CN(C)CCCNC)c23)c(OC)cc1OC
InChIInChI=1S/C23H32N6O4/c1-15(30)13-33-20-9-17(18(31-4)10-19(20)32-5)28-23-21-16(11-25-22(21)26-14-27-23)12-29(3)8-6-7-24-2/h9-11,14,24,30H,1,6-8,12-13H2,2-5H3,(H2,25,26,27,28)
InChIKeyZMHVXHOLSMLTEU-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.21
Rot. Bonds13

About 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol

3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol (PubChem CID 118548414) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol
PubChem CID118548414
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1cc(Nc2ncnc3[nH]cc(CN(C)CCCNC)c23)c(OC)cc1OC
InChIInChI=1S/C23H32N6O4/c1-15(30)13-33-20-9-17(18(31-4)10-19(20)32-5)28-23-21-16(11-25-22(21)26-14-27-23)12-29(3)8-6-7-24-2/h9-11,14,24,30H,1,6-8,12-13H2,2-5H3,(H2,25,26,27,28)
InChIKeyZMHVXHOLSMLTEU-UHFFFAOYSA-N
XLogP3.21
TPSA116.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol (CID 118548414) is 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol is C=C(O)COc1cc(Nc2ncnc3[nH]cc(CN(C)CCCNC)c23)c(OC)cc1OC.
What is the InChIKey of 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol?
The InChIKey is ZMHVXHOLSMLTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-15(30)13-33-20-9-17(18(31-4)10-19(20)32-5)28-23-21-16(11-25-22(21)26-14-27-23)12-29(3)8-6-7-24-2/h9-11,14,24,30H,1,6-8,12-13H2,2-5H3,(H2,25,26,27,28).
What are the key properties of 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol?
3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol has a molecular weight of 456.55 g/mol, XLogP of 3.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol is sourced from PubChem (CID 118548414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).