N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine

C22H24ClFN4O2 — CID 67203805

IUPACN-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine
SMILESCOc1nc(Nc2ccc(Cl)cc2F)c2cc(OC)c([C@@H]3CCCN(C)C3)cc2n1
InChIInChI=1S/C22H24ClFN4O2/c1-28-8-4-5-13(12-28)15-10-19-16(11-20(15)29-2)21(27-22(26-19)30-3)25-18-7-6-14(23)9-17(18)24/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26,27)/t13-/m1/s1
InChIKeyVMFPOLWHGLQSAO-CYBMUJFWSA-N
MW430.91 g/mol
LogP4.99
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine (PubChem CID 67203805) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine
PubChem CID67203805
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine
SMILESCOc1nc(Nc2ccc(Cl)cc2F)c2cc(OC)c([C@@H]3CCCN(C)C3)cc2n1
InChIInChI=1S/C22H24ClFN4O2/c1-28-8-4-5-13(12-28)15-10-19-16(11-20(15)29-2)21(27-22(26-19)30-3)25-18-7-6-14(23)9-17(18)24/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26,27)/t13-/m1/s1
InChIKeyVMFPOLWHGLQSAO-CYBMUJFWSA-N
XLogP4.99
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine (CID 67203805) is N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine is COc1nc(Nc2ccc(Cl)cc2F)c2cc(OC)c([C@@H]3CCCN(C)C3)cc2n1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine?
The InChIKey is VMFPOLWHGLQSAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-28-8-4-5-13(12-28)15-10-19-16(11-20(15)29-2)21(27-22(26-19)30-3)25-18-7-6-14(23)9-17(18)24/h6-7,9-11,13H,4-5,8,12H2,1-3H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine has a molecular weight of 430.91 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2,6-dimethoxy-7-[(3S)-1-methylpiperidin-3-yl]quinazolin-4-amine is sourced from PubChem (CID 67203805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).