2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C24H29F2N5O2 — CID 163489407

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3COC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C24H29F2N5O2/c1-32-21-14-19-20(13-17(21)5-4-10-30-8-2-3-9-30)28-23(29-22(19)27-18-15-33-16-18)31-11-6-24(25,26)7-12-31/h13-14,18H,2-3,6-12,15-16H2,1H3,(H,27,28,29)
InChIKeyFOKKNDQXVFXCMO-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.13
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163489407) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163489407
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3COC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C24H29F2N5O2/c1-32-21-14-19-20(13-17(21)5-4-10-30-8-2-3-9-30)28-23(29-22(19)27-18-15-33-16-18)31-11-6-24(25,26)7-12-31/h13-14,18H,2-3,6-12,15-16H2,1H3,(H,27,28,29)
InChIKeyFOKKNDQXVFXCMO-UHFFFAOYSA-N
XLogP3.13
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163489407) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3COC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is FOKKNDQXVFXCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-32-21-14-19-20(13-17(21)5-4-10-30-8-2-3-9-30)28-23(29-22(19)27-18-15-33-16-18)31-11-6-24(25,26)7-12-31/h13-14,18H,2-3,6-12,15-16H2,1H3,(H,27,28,29).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 457.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163489407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).