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

C26H35F2N7O — CID 163663536

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NCN3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C26H35F2N7O/c1-36-23-18-21-22(17-20(23)5-4-12-33-10-2-3-11-33)31-25(35-13-6-26(27,28)7-14-35)32-24(21)30-19-34-15-8-29-9-16-34/h17-18,29H,2-3,6-16,19H2,1H3,(H,30,31,32)
InChIKeyQQLGCUGBHGFUIR-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.60
Rot. Bonds6

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163663536) has the molecular formula C26H35F2N7O and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163663536
Molecular FormulaC26H35F2N7O
Molecular Weight499.61 g/mol
Exact Mass499.29
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NCN3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C26H35F2N7O/c1-36-23-18-21-22(17-20(23)5-4-12-33-10-2-3-11-33)31-25(35-13-6-26(27,28)7-14-35)32-24(21)30-19-34-15-8-29-9-16-34/h17-18,29H,2-3,6-16,19H2,1H3,(H,30,31,32)
InChIKeyQQLGCUGBHGFUIR-UHFFFAOYSA-N
XLogP2.60
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163663536) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NCN3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is QQLGCUGBHGFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O/c1-36-23-18-21-22(17-20(23)5-4-12-33-10-2-3-11-33)31-25(35-13-6-26(27,28)7-14-35)32-24(21)30-19-34-15-8-29-9-16-34/h17-18,29H,2-3,6-16,19H2,1H3,(H,30,31,32).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 499.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperazin-1-ylmethyl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163663536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).