1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine

C109H97F3N30O6 — CID 159610383

About 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine

1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine (PubChem CID 159610383) has the molecular formula C109H97F3N30O6 and a molecular weight of 1980.17 g/mol. Its IUPAC name is 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine.

Molecular Properties

• Compound Name: 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
• PubChem CID: 159610383
• Molecular Formula: C109H97F3N30O6
• Molecular Weight: 1980.17 g/mol
• Exact Mass: 1978.82
• IUPAC Name: 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine
• SMILES: C#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C(=O)CN5CCCC5)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(CC(F)(F)F)C4)cc(-c4cnn(C)c4)c3)ncc2c1.c1cc(Cn2cccn2)cc(Nc2ncc3cc(-c4ccn[nH]4)c(OCc4cnccn4)cc3n2)c1.c1cncc(COc2cc3nc(Nc4cccc(Cn5cccn5)c4)ncc3cc2-c2ccn[nH]2)c1
• InChI: InChI=1S/C30H31N7O3.C27H22N8O.C26H23F3N6O.C26H21N9O/c1-4-20-9-22-14-31-30(34-29(22)27(10-20)39-3)33-24-11-21(23-15-32-35(2)16-23)12-25(13-24)40-26-17-37(18-26)28(38)19-36-7-5-6-8-36;1-4-19(17-35-11-3-9-31-35)12-22(6-1)32-27-29-16-21-13-23(24-7-10-30-34-24)26(14-25(21)33-27)36-18-20-5-2-8-28-15-20;1-3-17-4-5-24-19(8-17)12-30-25(33-24)32-21-9-18(20-13-31-34(2)14-20)10-23(11-21)36-22-6-7-35(15-22)16-26(27,28)29;1-3-18(16-35-10-2-6-31-35)11-20(4-1)32-26-29-14-19-12-22(23-5-7-30-34-23)25(13-24(19)33-26)36-17-21-15-27-8-9-28-21/h1,9-16,26H,5-8,17-19H2,2-3H3,(H,31,33,34);1-16H,17-18H2,(H,30,34)(H,29,32,33);1,4-5,8-14,22H,6-7,15-16H2,2H3,(H,30,32,33);1-15H,16-17H2,(H,30,34)(H,29,32,33)/t;;22-;/m..0./s1
• InChIKey: MMPRFVJNBSYGRP-OSWJWIPNSA-N
• XLogP: 17.58
• TPSA: 391.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.17
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?

The IUPAC name of 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine (CID 159610383) is 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine.

What is the SMILES notation for 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?

The canonical SMILES for 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine is C#Cc1cc(OC)c2nc(Nc3cc(OC4CN(C(=O)CN5CCCC5)C4)cc(-c4cnn(C)c4)c3)ncc2c1.C#Cc1ccc2nc(Nc3cc(O[C@H]4CCN(CC(F)(F)F)C4)cc(-c4cnn(C)c4)c3)ncc2c1.c1cc(Cn2cccn2)cc(Nc2ncc3cc(-c4ccn[nH]4)c(OCc4cnccn4)cc3n2)c1.c1cncc(COc2cc3nc(Nc4cccc(Cn5cccn5)c4)ncc3cc2-c2ccn[nH]2)c1.

What is the InChIKey of 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?

The InChIKey is MMPRFVJNBSYGRP-OSWJWIPNSA-N. The full InChI is InChI=1S/C30H31N7O3.C27H22N8O.C26H23F3N6O.C26H21N9O/c1-4-20-9-22-14-31-30(34-29(22)27(10-20)39-3)33-24-11-21(23-15-32-35(2)16-23)12-25(13-24)40-26-17-37(18-26)28(38)19-36-7-5-6-8-36;1-4-19(17-35-11-3-9-31-35)12-22(6-1)32-27-29-16-21-13-23(24-7-10-30-34-24)26(14-25(21)33-27)36-18-20-5-2-8-28-15-20;1-3-17-4-5-24-19(8-17)12-30-25(33-24)32-21-9-18(20-13-31-34(2)14-20)10-23(11-21)36-22-6-7-35(15-22)16-26(27,28)29;1-3-18(16-35-10-2-6-31-35)11-20(4-1)32-26-29-14-19-12-22(23-5-7-30-34-23)25(13-24(19)33-26)36-17-21-15-27-8-9-28-21/h1,9-16,26H,5-8,17-19H2,2-3H3,(H,31,33,34);1-16H,17-18H2,(H,30,34)(H,29,32,33);1,4-5,8-14,22H,6-7,15-16H2,2H3,(H,30,32,33);1-15H,16-17H2,(H,30,34)(H,29,32,33)/t;;22-;/m..0./s1.

What are the key properties of 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine?

1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine has a molecular weight of 1980.17 g/mol, XLogP of 17.58, 30 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(6-ethynyl-8-methoxyquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]azetidin-1-yl]-2-pyrrolidin-1-ylethanone;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyphenyl]quinazolin-2-amine;7-(pyrazin-2-ylmethoxy)-6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]quinazolin-2-amine;6-(1H-pyrazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-7-(pyridin-3-ylmethoxy)quinazolin-2-amine is sourced from PubChem (CID 159610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).