1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine

C31H32ClN5O2 — CID 164734454

IUPAC1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(NC2CCC(NC3Cc4cccc(Cl)c4C3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C31H32ClN5O2/c1-18-25-16-20(24-11-12-33-30-29(24)38-13-14-39-30)5-10-28(25)37-31(34-18)36-22-8-6-21(7-9-22)35-23-15-19-3-2-4-27(32)26(19)17-23/h2-5,10-12,16,21-23,35H,6-9,13-15,17H2,1H3,(H,34,36,37)
InChIKeyYYILXMRXZVWQHO-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.90
Rot. Bonds5

About 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine

1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine (PubChem CID 164734454) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
PubChem CID164734454
Molecular FormulaC31H32ClN5O2
Molecular Weight542.08 g/mol
Exact Mass541.22
IUPAC Name1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(NC2CCC(NC3Cc4cccc(Cl)c4C3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C31H32ClN5O2/c1-18-25-16-20(24-11-12-33-30-29(24)38-13-14-39-30)5-10-28(25)37-31(34-18)36-22-8-6-21(7-9-22)35-23-15-19-3-2-4-27(32)26(19)17-23/h2-5,10-12,16,21-23,35H,6-9,13-15,17H2,1H3,(H,34,36,37)
InChIKeyYYILXMRXZVWQHO-UHFFFAOYSA-N
XLogP5.90
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine (CID 164734454) is 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine is Cc1nc(NC2CCC(NC3Cc4cccc(Cl)c4C3)CC2)nc2ccc(-c3ccnc4c3OCCO4)cc12.
What is the InChIKey of 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is YYILXMRXZVWQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O2/c1-18-25-16-20(24-11-12-33-30-29(24)38-13-14-39-30)5-10-28(25)37-31(34-18)36-22-8-6-21(7-9-22)35-23-15-19-3-2-4-27(32)26(19)17-23/h2-5,10-12,16,21-23,35H,6-9,13-15,17H2,1H3,(H,34,36,37).
What are the key properties of 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine?
1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 542.08 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 164734454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).