2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine

C23H30F2N8O2 — CID 165146472

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cn[nH]n3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H30F2N8O2/c1-34-18-13-16-17(14-19(18)35-12-4-9-32-7-2-3-8-32)27-22(33-10-5-23(24,25)6-11-33)29-21(16)28-20-15-26-31-30-20/h13-15H,2-12H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyPFJPLFCQRNNFPU-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.60
Rot. Bonds9

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine (PubChem CID 165146472) has the molecular formula C23H30F2N8O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine
PubChem CID165146472
Molecular FormulaC23H30F2N8O2
Molecular Weight488.54 g/mol
Exact Mass488.25
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cn[nH]n3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H30F2N8O2/c1-34-18-13-16-17(14-19(18)35-12-4-9-32-7-2-3-8-32)27-22(33-10-5-23(24,25)6-11-33)29-21(16)28-20-15-26-31-30-20/h13-15H,2-12H2,1H3,(H2,26,27,28,29,30,31)
InChIKeyPFJPLFCQRNNFPU-UHFFFAOYSA-N
XLogP3.60
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146439
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-tetrazol-5-yl)quinazolin-4-amine
CID 165146435
2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetonitrile
CID 163826836
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
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-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163791606
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-N-(5-methyl-1H-pyrazol-3-yl)-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146470
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-2-piperazin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146367
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
CID 122191700

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine (CID 165146472) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine is COc1cc2c(Nc3cn[nH]n3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine?
The InChIKey is PFJPLFCQRNNFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N8O2/c1-34-18-13-16-17(14-19(18)35-12-4-9-32-7-2-3-8-32)27-22(33-10-5-23(24,25)6-11-33)29-21(16)28-20-15-26-31-30-20/h13-15H,2-12H2,1H3,(H2,26,27,28,29,30,31).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine has a molecular weight of 488.54 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(2H-triazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 165146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).