6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine

C28H40F4N6O2 — CID 72714542

IUPAC6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CC(F)(F)C(F)(F)C3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H40F4N6O2/c1-19(2)37-12-7-20(8-13-37)33-25-21-15-23(39-3)24(40-14-6-11-36-9-4-5-10-36)16-22(21)34-26(35-25)38-17-27(29,30)28(31,32)18-38/h15-16,19-20H,4-14,17-18H2,1-3H3,(H,33,34,35)
InChIKeyPILLSKXLPRVYLP-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.88
Rot. Bonds10

About 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine

6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine (PubChem CID 72714542) has the molecular formula C28H40F4N6O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine
PubChem CID72714542
Molecular FormulaC28H40F4N6O2
Molecular Weight568.66 g/mol
Exact Mass568.31
IUPAC Name6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CC(F)(F)C(F)(F)C3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H40F4N6O2/c1-19(2)37-12-7-20(8-13-37)33-25-21-15-23(39-3)24(40-14-6-11-36-9-4-5-10-36)16-22(21)34-26(35-25)38-17-27(29,30)28(31,32)18-38/h15-16,19-20H,4-14,17-18H2,1-3H3,(H,33,34,35)
InChIKeyPILLSKXLPRVYLP-UHFFFAOYSA-N
XLogP4.88
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine (CID 72714542) is 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CC(F)(F)C(F)(F)C3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine?
The InChIKey is PILLSKXLPRVYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4N6O2/c1-19(2)37-12-7-20(8-13-37)33-25-21-15-23(39-3)24(40-14-6-11-36-9-4-5-10-36)16-22(21)34-26(35-25)38-17-27(29,30)28(31,32)18-38/h15-16,19-20H,4-14,17-18H2,1-3H3,(H,33,34,35).
What are the key properties of 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine?
6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine has a molecular weight of 568.66 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 72714542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).