2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine

C27H33FN8O — CID 129165713

IUPAC2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cncc(F)c3)c2c1
InChIInChI=1S/C27H33FN8O/c1-18-25(19(2)37-33-18)21-5-6-24-23(14-21)26(30-16-20-13-22(28)17-29-15-20)32-27(31-24)36-11-9-35(10-12-36)8-7-34(3)4/h5-6,13-15,17H,7-12,16H2,1-4H3,(H,30,31,32)
InChIKeyWKFCJDXJWJWUJI-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.73
Rot. Bonds8

About 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine

2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine (PubChem CID 129165713) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine
PubChem CID129165713
Molecular FormulaC27H33FN8O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cncc(F)c3)c2c1
InChIInChI=1S/C27H33FN8O/c1-18-25(19(2)37-33-18)21-5-6-24-23(14-21)26(30-16-20-13-22(28)17-29-15-20)32-27(31-24)36-11-9-35(10-12-36)8-7-34(3)4/h5-6,13-15,17H,7-12,16H2,1-4H3,(H,30,31,32)
InChIKeyWKFCJDXJWJWUJI-UHFFFAOYSA-N
XLogP3.73
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine (CID 129165713) is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cncc(F)c3)c2c1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine?
The InChIKey is WKFCJDXJWJWUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-18-25(19(2)37-33-18)21-5-6-24-23(14-21)26(30-16-20-13-22(28)17-29-15-20)32-27(31-24)36-11-9-35(10-12-36)8-7-34(3)4/h5-6,13-15,17H,7-12,16H2,1-4H3,(H,30,31,32).
What are the key properties of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine?
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine has a molecular weight of 504.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 129165713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).