5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine

C29H28F2N6O2 — CID 146250832

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C29H28F2N6O2/c1-18-13-19(7-10-24(18)38-20-8-9-23-22(14-20)34-17-37(23)3)35-28-27-21(32-16-33-28)5-4-6-25(27)39-26-11-12-36(2)15-29(26,30)31/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35)
InChIKeyZRVSNTHEJAEBPX-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.08
Rot. Bonds6

About 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (PubChem CID 146250832) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
PubChem CID146250832
Molecular FormulaC29H28F2N6O2
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C29H28F2N6O2/c1-18-13-19(7-10-24(18)38-20-8-9-23-22(14-20)34-17-37(23)3)35-28-27-21(32-16-33-28)5-4-6-25(27)39-26-11-12-36(2)15-29(26,30)31/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35)
InChIKeyZRVSNTHEJAEBPX-UHFFFAOYSA-N
XLogP6.08
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (CID 146250832) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The InChIKey is ZRVSNTHEJAEBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-18-13-19(7-10-24(18)38-20-8-9-23-22(14-20)34-17-37(23)3)35-28-27-21(32-16-33-28)5-4-6-25(27)39-26-11-12-36(2)15-29(26,30)31/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine has a molecular weight of 530.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is sourced from PubChem (CID 146250832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).