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

C58H57F5N12O4 — CID 158335641

IUPAC3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCN1CCC(O)C(F)(F)C1.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C29H28F2N6O2.C23H18FN5O.C6H11F2NO/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;1-14-10-15(28-23-22-17(24)4-3-5-18(22)25-12-26-23)6-9-21(14)30-16-7-8-20-19(11-16)27-13-29(20)2;1-9-3-2-5(10)6(7,8)4-9/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35);3-13H,1-2H3,(H,25,26,28);5,10H,2-4H2,1H3
InChIKeyGQNVPULWQINWMJ-UHFFFAOYSA-N
MW1081.16 g/mol
LogP11.90
Rot. Bonds10

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

3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (PubChem CID 158335641) has the molecular formula C58H57F5N12O4 and a molecular weight of 1081.16 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.

Molecular Properties

Compound Name3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
PubChem CID158335641
Molecular FormulaC58H57F5N12O4
Molecular Weight1081.16 g/mol
Exact Mass1080.45
IUPAC Name3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
SMILESCN1CCC(O)C(F)(F)C1.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C29H28F2N6O2.C23H18FN5O.C6H11F2NO/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;1-14-10-15(28-23-22-17(24)4-3-5-18(22)25-12-26-23)6-9-21(14)30-16-7-8-20-19(11-16)27-13-29(20)2;1-9-3-2-5(10)6(7,8)4-9/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35);3-13H,1-2H3,(H,25,26,28);5,10H,2-4H2,1H3
InChIKeyGQNVPULWQINWMJ-UHFFFAOYSA-N
XLogP11.90
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.16
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine with MolForge

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Related Compounds

CP-673451
CID 10158940
US11834453, Example 24
CID 164575759
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 146241576
5-(5,5-difluoro-1-methylazepan-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146241627
5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146250710
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
CID 146250832
5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146251045
7-[5-[(2-ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-[(2R)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304040
7-[5-[(2-ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304041
US11834453, Example 249
CID 162428781
US11834453, Example 236
CID 162428839
US11834453, Example 491
CID 162428867

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The IUPAC name of 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine (CID 158335641) is 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine.
What is the SMILES notation for 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The canonical SMILES for 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is CN1CCC(O)C(F)(F)C1.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
The InChIKey is GQNVPULWQINWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2.C23H18FN5O.C6H11F2NO/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;1-14-10-15(28-23-22-17(24)4-3-5-18(22)25-12-26-23)6-9-21(14)30-16-7-8-20-19(11-16)27-13-29(20)2;1-9-3-2-5(10)6(7,8)4-9/h4-10,13-14,16-17,26H,11-12,15H2,1-3H3,(H,32,33,35);3-13H,1-2H3,(H,25,26,28);5,10H,2-4H2,1H3.
What are the key properties of 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine?
3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine has a molecular weight of 1081.16 g/mol, XLogP of 11.90, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpiperidin-4-ol;5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine is sourced from PubChem (CID 158335641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).