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

C31H36N8O2 — CID 72948690

IUPACN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCCC4)c23)c1
InChIInChI=1S/C31H36N8O2/c1-3-27(40)33-23-8-7-9-25(20-23)41-30-28-26(39-14-5-4-6-15-39)21-32-29(28)35-31(36-30)34-22-10-12-24(13-11-22)38-18-16-37(2)17-19-38/h3,7-13,20-21H,1,4-6,14-19H2,2H3,(H,33,40)(H2,32,34,35,36)
InChIKeySETKZRJYZNZHMO-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.36
Rot. Bonds8

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

N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 72948690) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID72948690
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCCC4)c23)c1
InChIInChI=1S/C31H36N8O2/c1-3-27(40)33-23-8-7-9-25(20-23)41-30-28-26(39-14-5-4-6-15-39)21-32-29(28)35-31(36-30)34-22-10-12-24(13-11-22)38-18-16-37(2)17-19-38/h3,7-13,20-21H,1,4-6,14-19H2,2H3,(H,33,40)(H2,32,34,35,36)
InChIKeySETKZRJYZNZHMO-UHFFFAOYSA-N
XLogP5.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 72948690) is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCCC4)c23)c1.
What is the InChIKey of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is SETKZRJYZNZHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-27(40)33-23-8-7-9-25(20-23)41-30-28-26(39-14-5-4-6-15-39)21-32-29(28)35-31(36-30)34-22-10-12-24(13-11-22)38-18-16-37(2)17-19-38/h3,7-13,20-21H,1,4-6,14-19H2,2H3,(H,33,40)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 552.68 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72948690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).