2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile

C23H30F2N6O2 — CID 163826836

IUPAC2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile
SMILESCOc1cc2c(NCC#N)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H30F2N6O2/c1-32-19-15-17-18(16-20(19)33-14-4-11-30-9-2-3-10-30)28-22(29-21(17)27-8-7-26)31-12-5-23(24,25)6-13-31/h15-16H,2-6,8-14H2,1H3,(H,27,28,29)
InChIKeyJRJGFGUYFHQPPM-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.67
Rot. Bonds9

About 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile

2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile (PubChem CID 163826836) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile
PubChem CID163826836
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile
SMILESCOc1cc2c(NCC#N)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H30F2N6O2/c1-32-19-15-17-18(16-20(19)33-14-4-11-30-9-2-3-10-30)28-22(29-21(17)27-8-7-26)31-12-5-23(24,25)6-13-31/h15-16H,2-6,8-14H2,1H3,(H,27,28,29)
InChIKeyJRJGFGUYFHQPPM-UHFFFAOYSA-N
XLogP3.67
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163791606
N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 166013265
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 165146435
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine
CID 165146472
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146439
N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-1,2,4-thiadiazol-3-amine
CID 165146481
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146430
2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
CID 122191700
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146448
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile (CID 163826836) is 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile is COc1cc2c(NCC#N)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile?
The InChIKey is JRJGFGUYFHQPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-32-19-15-17-18(16-20(19)33-14-4-11-30-9-2-3-10-30)28-22(29-21(17)27-8-7-26)31-12-5-23(24,25)6-13-31/h15-16H,2-6,8-14H2,1H3,(H,27,28,29).
What are the key properties of 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile?
2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile has a molecular weight of 460.53 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile is sourced from PubChem (CID 163826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).