N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

C32H40N6O3 — CID 150631495

IUPACN-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCCC2)c1
InChIInChI=1S/C32H40N6O3/c1-4-31(39)33-24-10-9-11-26(22-24)41-32-28(38-16-7-5-6-8-17-38)14-15-30(35-32)34-27-13-12-25(23-29(27)40-3)37-20-18-36(2)19-21-37/h4,9-15,22-23H,1,5-8,16-21H2,2-3H3,(H,33,39)(H,34,35)
InChIKeyIXZBVAOGQKMSCW-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.88
Rot. Bonds9

About N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 150631495) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
PubChem CID150631495
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC NameN-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCCC2)c1
InChIInChI=1S/C32H40N6O3/c1-4-31(39)33-24-10-9-11-26(22-24)41-32-28(38-16-7-5-6-8-17-38)14-15-30(35-32)34-27-13-12-25(23-29(27)40-3)37-20-18-36(2)19-21-37/h4,9-15,22-23H,1,5-8,16-21H2,2-3H3,(H,33,39)(H,34,35)
InChIKeyIXZBVAOGQKMSCW-UHFFFAOYSA-N
XLogP5.88
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[6-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 151971947
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 42628508
N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341100
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72202732
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713385
N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352095
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352152
N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352197
N-[3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352210
N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352214
8-(4-Aminophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360593
N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 146685679

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 150631495) is N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCCC2)c1.
What is the InChIKey of N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is IXZBVAOGQKMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-4-31(39)33-24-10-9-11-26(22-24)41-32-28(38-16-7-5-6-8-17-38)14-15-30(35-32)34-27-13-12-25(23-29(27)40-3)37-20-18-36(2)19-21-37/h4,9-15,22-23H,1,5-8,16-21H2,2-3H3,(H,33,39)(H,34,35).
What are the key properties of N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 556.71 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(azepan-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 150631495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).