N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C32H31N7O2 — CID 162656366

IUPACN-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(O)cc4)c23)c1
InChIInChI=1S/C32H31N7O2/c1-3-27(41)35-24-6-4-5-22(19-24)28-29-31(36-23-9-13-26(40)14-10-23)33-20-34-32(29)37-30(28)21-7-11-25(12-8-21)39-17-15-38(2)16-18-39/h3-14,19-20,40H,1,15-18H2,2H3,(H,35,41)(H2,33,34,36,37)
InChIKeyFJDMHKWYJAGTLG-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.62
Rot. Bonds7

About N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 162656366) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID162656366
Molecular FormulaC32H31N7O2
Molecular Weight545.65 g/mol
Exact Mass545.25
IUPAC NameN-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(O)cc4)c23)c1
InChIInChI=1S/C32H31N7O2/c1-3-27(41)35-24-6-4-5-22(19-24)28-29-31(36-23-9-13-26(40)14-10-23)33-20-34-32(29)37-30(28)21-7-11-25(12-8-21)39-17-15-38(2)16-18-39/h3-14,19-20,40H,1,15-18H2,2H3,(H,35,41)(H2,33,34,36,37)
InChIKeyFJDMHKWYJAGTLG-UHFFFAOYSA-N
XLogP5.62
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68518851
1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732103
1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732105
1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea
CID 57393565
4-[3-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]phenol
CID 136098631
[4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]urea
CID 137633814
N-[4-[3-(4-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 137649821
N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162643202
N-[3-[4-(4-benzhydryloxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162646427
N-[3-[4-ethoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162646814
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162653671
N-[3-[4-(4-phenoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162658595

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 162656366) is N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(O)cc4)c23)c1.
What is the InChIKey of N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is FJDMHKWYJAGTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-3-27(41)35-24-6-4-5-22(19-24)28-29-31(36-23-9-13-26(40)14-10-23)33-20-34-32(29)37-30(28)21-7-11-25(12-8-21)39-17-15-38(2)16-18-39/h3-14,19-20,40H,1,15-18H2,2H3,(H,35,41)(H2,33,34,36,37).
What are the key properties of N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 545.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-hydroxyanilino)-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162656366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).