6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C27H42ClN5 — CID 155548665

IUPAC6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(CCCN(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C27H42ClN5/c1-19(2)33-15-12-22(13-16-33)29-27-23-18-24(28)21(11-8-14-32(3)4)17-25(23)30-26(31-27)20-9-6-5-7-10-20/h17-20,22H,5-16H2,1-4H3,(H,29,30,31)
InChIKeyKCGODHPPITZISL-UHFFFAOYSA-N
MW472.12 g/mol
LogP6.11
Rot. Bonds8

About 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 155548665) has the molecular formula C27H42ClN5 and a molecular weight of 472.12 g/mol. Its IUPAC name is 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID155548665
Molecular FormulaC27H42ClN5
Molecular Weight472.12 g/mol
Exact Mass471.31
IUPAC Name6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(CCCN(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C27H42ClN5/c1-19(2)33-15-12-22(13-16-33)29-27-23-18-24(28)21(11-8-14-32(3)4)17-25(23)30-26(31-27)20-9-6-5-7-10-20/h17-20,22H,5-16H2,1-4H3,(H,29,30,31)
InChIKeyKCGODHPPITZISL-UHFFFAOYSA-N
XLogP6.11
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.12
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 155548665) is 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(CCCN(C)C)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is KCGODHPPITZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5/c1-19(2)33-15-12-22(13-16-33)29-27-23-18-24(28)21(11-8-14-32(3)4)17-25(23)30-26(31-27)20-9-6-5-7-10-20/h17-20,22H,5-16H2,1-4H3,(H,29,30,31).
What are the key properties of 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 472.12 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclohexyl-7-[3-(dimethylamino)propyl]-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 155548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).