1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone

C29H35F2N7O — CID 170739946

IUPAC1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cc(C(F)F)cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc34)C2)C1
InChIInChI=1S/C29H35F2N7O/c1-20(39)37-9-7-29(18-37)8-10-38(19-29)25-16-21(27(30)31)15-22-17-32-28(34-26(22)25)33-23-3-5-24(6-4-23)36-13-11-35(2)12-14-36/h3-6,15-17,27H,7-14,18-19H2,1-2H3,(H,32,33,34)
InChIKeyYTANOIVVOYXPOV-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.51
Rot. Bonds5

About 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone

1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone (PubChem CID 170739946) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
PubChem CID170739946
Molecular FormulaC29H35F2N7O
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(c3cc(C(F)F)cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc34)C2)C1
InChIInChI=1S/C29H35F2N7O/c1-20(39)37-9-7-29(18-37)8-10-38(19-29)25-16-21(27(30)31)15-22-17-32-28(34-26(22)25)33-23-3-5-24(6-4-23)36-13-11-35(2)12-14-36/h3-6,15-17,27H,7-14,18-19H2,1-2H3,(H,32,33,34)
InChIKeyYTANOIVVOYXPOV-UHFFFAOYSA-N
XLogP4.51
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone (CID 170739946) is 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone is CC(=O)N1CCC2(CCN(c3cc(C(F)F)cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc34)C2)C1.
What is the InChIKey of 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?
The InChIKey is YTANOIVVOYXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-20(39)37-9-7-29(18-37)8-10-38(19-29)25-16-21(27(30)31)15-22-17-32-28(34-26(22)25)33-23-3-5-24(6-4-23)36-13-11-35(2)12-14-36/h3-6,15-17,27H,7-14,18-19H2,1-2H3,(H,32,33,34).
What are the key properties of 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone?
1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone has a molecular weight of 535.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-(difluoromethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone is sourced from PubChem (CID 170739946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).