2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol

C26H31FN8O — CID 135550638

IUPAC2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCC(CCCc5nn[nH]n5)CC4)c(F)c3)nc12
InChIInChI=1S/C26H31FN8O/c1-16(2)24-22(36)9-6-18-15-28-26(30-25(18)24)29-19-7-8-21(20(27)14-19)35-12-10-17(11-13-35)4-3-5-23-31-33-34-32-23/h6-9,14-17,36H,3-5,10-13H2,1-2H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyCPNHECYDMADIPS-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.09
Rot. Bonds8

About 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol

2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol (PubChem CID 135550638) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol
PubChem CID135550638
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCC(CCCc5nn[nH]n5)CC4)c(F)c3)nc12
InChIInChI=1S/C26H31FN8O/c1-16(2)24-22(36)9-6-18-15-28-26(30-25(18)24)29-19-7-8-21(20(27)14-19)35-12-10-17(11-13-35)4-3-5-23-31-33-34-32-23/h6-9,14-17,36H,3-5,10-13H2,1-2H3,(H,28,29,30)(H,31,32,33,34)
InChIKeyCPNHECYDMADIPS-UHFFFAOYSA-N
XLogP5.09
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol?
The IUPAC name of 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol (CID 135550638) is 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol.
What is the SMILES notation for 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol?
The canonical SMILES for 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol is CC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCC(CCCc5nn[nH]n5)CC4)c(F)c3)nc12.
What is the InChIKey of 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol?
The InChIKey is CPNHECYDMADIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-16(2)24-22(36)9-6-18-15-28-26(30-25(18)24)29-19-7-8-21(20(27)14-19)35-12-10-17(11-13-35)4-3-5-23-31-33-34-32-23/h6-9,14-17,36H,3-5,10-13H2,1-2H3,(H,28,29,30)(H,31,32,33,34).
What are the key properties of 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol?
2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol has a molecular weight of 490.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[3-(2H-tetrazol-5-yl)propyl]piperidin-1-yl]anilino]-8-propan-2-ylquinazolin-7-ol is sourced from PubChem (CID 135550638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).