N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

C33H35N5O3 — CID 150088178

IUPACN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C
InChIInChI=1S/C33H35N5O3/c1-5-32(39)35-29-22-26(13-11-23(29)2)41-33-27(24-9-7-6-8-10-24)14-16-31(36-33)34-28-15-12-25(21-30(28)40-4)38-19-17-37(3)18-20-38/h5-16,21-22H,1,17-20H2,2-4H3,(H,34,36)(H,35,39)
InChIKeyDSQZWPCNUFATOQ-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.48
Rot. Bonds9

About N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 150088178) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
PubChem CID150088178
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC NameN-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C
InChIInChI=1S/C33H35N5O3/c1-5-32(39)35-29-22-26(13-11-23(29)2)41-33-27(24-9-7-6-8-10-24)14-16-31(36-33)34-28-15-12-25(21-30(28)40-4)38-19-17-37(3)18-20-38/h5-16,21-22H,1,17-20H2,2-4H3,(H,34,36)(H,35,39)
InChIKeyDSQZWPCNUFATOQ-UHFFFAOYSA-N
XLogP6.48
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-(2-Ethoxyphenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023475
7-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinolin-2-amine
CID 24805873
7-methoxy-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805874
N-{7-[3-(4-Methyl-piperazin-1-yl)-propoxy]-4-m-tolylamino-quinazolin-6-yl}-acrylamide
CID 10504176
N-[7-(3-Morpholin-4-yl-propoxy)-4-m-tolylamino-quinazolin-6-yl]-acrylamide
CID 10789593
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-(4-methylphenoxy)acetamide
CID 44393203
(2E)-3-[4-(3-methylbutoxy)phenyl]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acrylamide
CID 44403748
(E)-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 72202607
2-(dimethylamino)-N-[4-[[7-methoxy-3-(4-methoxyphenyl)quinolin-2-yl]amino]phenyl]acetamide
CID 141498081
N-[4-[[7-methoxy-3-(4-methoxyphenyl)quinolin-2-yl]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 141498082
N-[4-[[7-methoxy-3-(4-methoxyphenyl)quinolin-2-yl]amino]phenyl]-2-piperidin-1-ylacetamide
CID 141498083

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 150088178) is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2-c2ccccc2)ccc1C.
What is the InChIKey of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is DSQZWPCNUFATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-5-32(39)35-29-22-26(13-11-23(29)2)41-33-27(24-9-7-6-8-10-24)14-16-31(36-33)34-28-15-12-25(21-30(28)40-4)38-19-17-37(3)18-20-38/h5-16,21-22H,1,17-20H2,2-4H3,(H,34,36)(H,35,39).
What are the key properties of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 549.68 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 150088178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).