3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

C24H21Cl2N5O3 — CID 57447230

IUPAC3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCCl
InChIInChI=1S/C24H21Cl2N5O3/c1-33-20-11-18-19(12-21(20)34-9-3-8-25)28-14-29-23(18)30-17-6-7-22(27-13-17)31-24(32)15-4-2-5-16(26)10-15/h2,4-7,10-14H,3,8-9H2,1H3,(H,27,31,32)(H,28,29,30)
InChIKeyJZUFITZPQMCKCR-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.69
Rot. Bonds9

About 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide

3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (PubChem CID 57447230) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
PubChem CID57447230
Molecular FormulaC24H21Cl2N5O3
Molecular Weight498.37 g/mol
Exact Mass497.10
IUPAC Name3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCCl
InChIInChI=1S/C24H21Cl2N5O3/c1-33-20-11-18-19(12-21(20)34-9-3-8-25)28-14-29-23(18)30-17-6-7-22(27-13-17)31-24(32)15-4-2-5-16(26)10-15/h2,4-7,10-14H,3,8-9H2,1H3,(H,27,31,32)(H,28,29,30)
InChIKeyJZUFITZPQMCKCR-UHFFFAOYSA-N
XLogP5.69
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[5-[[7-[3-[ethynyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69308879
3-chloro-N-[5-[[7-[3-(4-ethynylpiperazin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69308865
3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 69307444
2-[5-[4-[[6-[(3-chlorobenzoyl)amino]-3-pyridinyl]amino]-6-methoxyquinazolin-7-yl]oxypentyl-ethylamino]ethyl dihydrogen phosphate
CID 10439321
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
3-chloro-N-[5-[[6-methoxy-7-[[(2S)-oxiran-2-yl]methoxy]quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 87871106
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-[5-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 154455968
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide (CID 57447230) is 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCCl.
What is the InChIKey of 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?
The InChIKey is JZUFITZPQMCKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-33-20-11-18-19(12-21(20)34-9-3-8-25)28-14-29-23(18)30-17-6-7-22(27-13-17)31-24(32)15-4-2-5-16(26)10-15/h2,4-7,10-14H,3,8-9H2,1H3,(H,27,31,32)(H,28,29,30).
What are the key properties of 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide?
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide has a molecular weight of 498.37 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 57447230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).