6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

C29H38FN7O — CID 130446821

IUPAC6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCCC(CN6CCOCC6)C5)CC4)c3c2)cnc1F
InChIInChI=1S/C29H38FN7O/c30-28-26(31)15-22(16-32-28)21-3-8-27-25(14-21)29(34-19-33-27)35-23-4-6-24(7-5-23)37-9-1-2-20(18-37)17-36-10-12-38-13-11-36/h3,8,14-16,19-20,23-24H,1-2,4-7,9-13,17-18,31H2,(H,33,34,35)
InChIKeyAKDQDIBXWSVJLT-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.18
Rot. Bonds6

About 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine

6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (PubChem CID 130446821) has the molecular formula C29H38FN7O and a molecular weight of 519.67 g/mol. Its IUPAC name is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
PubChem CID130446821
Molecular FormulaC29H38FN7O
Molecular Weight519.67 g/mol
Exact Mass519.31
IUPAC Name6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine
SMILESNc1cc(-c2ccc3ncnc(NC4CCC(N5CCCC(CN6CCOCC6)C5)CC4)c3c2)cnc1F
InChIInChI=1S/C29H38FN7O/c30-28-26(31)15-22(16-32-28)21-3-8-27-25(14-21)29(34-19-33-27)35-23-4-6-24(7-5-23)37-9-1-2-20(18-37)17-36-10-12-38-13-11-36/h3,8,14-16,19-20,23-24H,1-2,4-7,9-13,17-18,31H2,(H,33,34,35)
InChIKeyAKDQDIBXWSVJLT-UHFFFAOYSA-N
XLogP4.18
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The IUPAC name of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine (CID 130446821) is 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine.
What is the SMILES notation for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The canonical SMILES for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is Nc1cc(-c2ccc3ncnc(NC4CCC(N5CCCC(CN6CCOCC6)C5)CC4)c3c2)cnc1F.
What is the InChIKey of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
The InChIKey is AKDQDIBXWSVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O/c30-28-26(31)15-22(16-32-28)21-3-8-27-25(14-21)29(34-19-33-27)35-23-4-6-24(7-5-23)37-9-1-2-20(18-37)17-36-10-12-38-13-11-36/h3,8,14-16,19-20,23-24H,1-2,4-7,9-13,17-18,31H2,(H,33,34,35).
What are the key properties of 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine?
6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine has a molecular weight of 519.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-6-fluoro-3-pyridinyl)-N-[4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]cyclohexyl]quinazolin-4-amine is sourced from PubChem (CID 130446821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).