2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine

C60H84F4N12O2 — CID 170323531

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1.COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1
InChIInChI=1S/2C30H42F2N6O/c2*1-22(2)37-16-9-24(10-17-37)33-28-25-21-27(39-3)23(8-4-5-13-36-14-6-7-15-36)20-26(25)34-29(35-28)38-18-11-30(31,32)12-19-38/h2*20-22,24H,5-7,9-19H2,1-3H3,(H,33,34,35)
InChIKeyTWMJKKFTVDDYSG-UHFFFAOYSA-N
MW1081.41 g/mol
LogP9.99
Rot. Bonds14

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (PubChem CID 170323531) has the molecular formula C60H84F4N12O2 and a molecular weight of 1081.41 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
PubChem CID170323531
Molecular FormulaC60H84F4N12O2
Molecular Weight1081.41 g/mol
Exact Mass1080.68
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1.COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1
InChIInChI=1S/2C30H42F2N6O/c2*1-22(2)37-16-9-24(10-17-37)33-28-25-21-27(39-3)23(8-4-5-13-36-14-6-7-15-36)20-26(25)34-29(35-28)38-18-11-30(31,32)12-19-38/h2*20-22,24H,5-7,9-19H2,1-3H3,(H,33,34,35)
InChIKeyTWMJKKFTVDDYSG-UHFFFAOYSA-N
XLogP9.99
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.41
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine (CID 170323531) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1.COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
The InChIKey is TWMJKKFTVDDYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H42F2N6O/c2*1-22(2)37-16-9-24(10-17-37)33-28-25-21-27(39-3)23(8-4-5-13-36-14-6-7-15-36)20-26(25)34-29(35-28)38-18-11-30(31,32)12-19-38/h2*20-22,24H,5-7,9-19H2,1-3H3,(H,33,34,35).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine has a molecular weight of 1081.41 g/mol, XLogP of 9.99, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbut-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 170323531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).