3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide

C29H30ClN5O3 — CID 127025203

IUPAC3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C29H30ClN5O3/c1-37-26-17-24-25(18-27(26)38-15-14-35-12-3-2-4-13-35)31-19-32-28(24)33-22-8-10-23(11-9-22)34-29(36)20-6-5-7-21(30)16-20/h5-11,16-19H,2-4,12-15H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyIBYFQHBVYWWLLA-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.15
Rot. Bonds9

About 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide

3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 127025203) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID127025203
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C29H30ClN5O3/c1-37-26-17-24-25(18-27(26)38-15-14-35-12-3-2-4-13-35)31-19-32-28(24)33-22-8-10-23(11-9-22)34-29(36)20-6-5-7-21(30)16-20/h5-11,16-19H,2-4,12-15H2,1H3,(H,34,36)(H,31,32,33)
InChIKeyIBYFQHBVYWWLLA-UHFFFAOYSA-N
XLogP6.15
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide (CID 127025203) is 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is IBYFQHBVYWWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-37-26-17-24-25(18-27(26)38-15-14-35-12-3-2-4-13-35)31-19-32-28(24)33-22-8-10-23(11-9-22)34-29(36)20-6-5-7-21(30)16-20/h5-11,16-19H,2-4,12-15H2,1H3,(H,34,36)(H,31,32,33).
What are the key properties of 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide?
3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 532.04 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 127025203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).