cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone

C28H34FN7O — CID 130446897

IUPACcyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone
SMILESCNc1cc(-c2ccc3ncnc(NC4CCC(N5CCN(C(=O)C6CC6)CC5)CC4)c3c2)cnc1F
InChIInChI=1S/C28H34FN7O/c1-30-25-15-20(16-31-26(25)29)19-4-9-24-23(14-19)27(33-17-32-24)34-21-5-7-22(8-6-21)35-10-12-36(13-11-35)28(37)18-2-3-18/h4,9,14-18,21-22,30H,2-3,5-8,10-13H2,1H3,(H,32,33,34)
InChIKeyWIBWUPMFIHPTAC-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.15
Rot. Bonds6

About cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone

cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone (PubChem CID 130446897) has the molecular formula C28H34FN7O and a molecular weight of 503.63 g/mol. Its IUPAC name is cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone
PubChem CID130446897
Molecular FormulaC28H34FN7O
Molecular Weight503.63 g/mol
Exact Mass503.28
IUPAC Namecyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone
SMILESCNc1cc(-c2ccc3ncnc(NC4CCC(N5CCN(C(=O)C6CC6)CC5)CC4)c3c2)cnc1F
InChIInChI=1S/C28H34FN7O/c1-30-25-15-20(16-31-26(25)29)19-4-9-24-23(14-19)27(33-17-32-24)34-21-5-7-22(8-6-21)35-10-12-36(13-11-35)28(37)18-2-3-18/h4,9,14-18,21-22,30H,2-3,5-8,10-13H2,1H3,(H,32,33,34)
InChIKeyWIBWUPMFIHPTAC-UHFFFAOYSA-N
XLogP4.15
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone (CID 130446897) is cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone is CNc1cc(-c2ccc3ncnc(NC4CCC(N5CCN(C(=O)C6CC6)CC5)CC4)c3c2)cnc1F.
What is the InChIKey of cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone?
The InChIKey is WIBWUPMFIHPTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O/c1-30-25-15-20(16-31-26(25)29)19-4-9-24-23(14-19)27(33-17-32-24)34-21-5-7-22(8-6-21)35-10-12-36(13-11-35)28(37)18-2-3-18/h4,9,14-18,21-22,30H,2-3,5-8,10-13H2,1H3,(H,32,33,34).
What are the key properties of cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone has a molecular weight of 503.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[4-[[6-[6-fluoro-5-(methylamino)-3-pyridinyl]quinazolin-4-yl]amino]cyclohexyl]piperazin-1-yl]methanone is sourced from PubChem (CID 130446897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).