3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide

C29H30ClN5O2 — CID 67718406

IUPAC3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1c(CC2CCC(Nc3nc(Nc4ccc(Cl)cc4)c4ccccc4n3)CC2)cccc1C(N)=O
InChIInChI=1S/C29H30ClN5O2/c1-37-26-19(5-4-7-24(26)27(31)36)17-18-9-13-22(14-10-18)33-29-34-25-8-3-2-6-23(25)28(35-29)32-21-15-11-20(30)12-16-21/h2-8,11-12,15-16,18,22H,9-10,13-14,17H2,1H3,(H2,31,36)(H2,32,33,34,35)
InChIKeyKBYGRLCWTVSBCM-UHFFFAOYSA-N
MW516.05 g/mol
LogP6.35
Rot. Bonds8

About 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide

3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 67718406) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide
PubChem CID67718406
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide
SMILESCOc1c(CC2CCC(Nc3nc(Nc4ccc(Cl)cc4)c4ccccc4n3)CC2)cccc1C(N)=O
InChIInChI=1S/C29H30ClN5O2/c1-37-26-19(5-4-7-24(26)27(31)36)17-18-9-13-22(14-10-18)33-29-34-25-8-3-2-6-23(25)28(35-29)32-21-15-11-20(30)12-16-21/h2-8,11-12,15-16,18,22H,9-10,13-14,17H2,1H3,(H2,31,36)(H2,32,33,34,35)
InChIKeyKBYGRLCWTVSBCM-UHFFFAOYSA-N
XLogP6.35
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide (CID 67718406) is 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide is COc1c(CC2CCC(Nc3nc(Nc4ccc(Cl)cc4)c4ccccc4n3)CC2)cccc1C(N)=O.
What is the InChIKey of 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is KBYGRLCWTVSBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-37-26-19(5-4-7-24(26)27(31)36)17-18-9-13-22(14-10-18)33-29-34-25-8-3-2-6-23(25)28(35-29)32-21-15-11-20(30)12-16-21/h2-8,11-12,15-16,18,22H,9-10,13-14,17H2,1H3,(H2,31,36)(H2,32,33,34,35).
What are the key properties of 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide?
3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 516.05 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-chloroanilino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 67718406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).