2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol

C117H133N21O13 — CID 160856290

About 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol

2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol (PubChem CID 160856290) has the molecular formula C117H133N21O13 and a molecular weight of 2041.48 g/mol. Its IUPAC name is 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol.

Molecular Properties

• Compound Name: 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol
• PubChem CID: 160856290
• Molecular Formula: C117H133N21O13
• Molecular Weight: 2041.48 g/mol
• Exact Mass: 2040.04
• IUPAC Name: 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol
• SMILES: COCCOc1cc2c(N[C@H]3CCNC3)nc(-c3cc(C)ccc3O)nc2cc1OC.COCCOc1cc2nc(-c3cc(C)ccc3O)nc(N[C@H]3CCNC3)c2cc1OCCOC.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3cc(CCC(C)(C)O)ccc3n2)c1.Oc1ccc(C2=CCC=C2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.Oc1ccc(C2=NCC=C2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
• InChI: InChI=1S/C25H32N4O5.C24H30N4O2.C23H28N4O4.C23H22N4O.C22H21N5O/c1-16-4-5-21(30)19(12-16)25-28-20-14-23(34-11-9-32-3)22(33-10-8-31-2)13-18(20)24(29-25)27-17-6-7-26-15-17;1-15-4-7-21(29)19(12-15)23-27-20-6-5-16(8-10-24(2,3)30)13-18(20)22(28-23)26-17-9-11-25-14-17;1-14-4-5-19(28)17(10-14)23-26-18-12-20(30-3)21(31-9-8-29-2)11-16(18)22(27-23)25-15-6-7-24-13-15;28-21-10-9-16(15-5-1-2-6-15)13-19(21)23-26-20-8-4-3-7-18(20)22(27-23)25-17-11-12-24-14-17;28-20-8-7-14(18-6-3-10-24-18)12-17(20)22-26-19-5-2-1-4-16(19)21(27-22)25-15-9-11-23-13-15/h4-5,12-14,17,26,30H,6-11,15H2,1-3H3,(H,27,28,29);4-7,12-13,17,25,29-30H,8-11,14H2,1-3H3,(H,26,27,28);4-5,10-12,15,24,28H,6-9,13H2,1-3H3,(H,25,26,27);1,3-10,13,17,24,28H,2,11-12,14H2,(H,25,26,27);1-8,12,15,23,28H,9-11,13H2,(H,25,26,27)/t2*17-;15-;17-;15-/m00000/s1
• InChIKey: SJXCIHNTCXODEK-UKSMQRFVSA-N
• XLogP: 17.30
• TPSA: 447.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.48
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol?

The IUPAC name of 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol (CID 160856290) is 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol.

What is the SMILES notation for 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol?

The canonical SMILES for 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol is COCCOc1cc2c(N[C@H]3CCNC3)nc(-c3cc(C)ccc3O)nc2cc1OC.COCCOc1cc2nc(-c3cc(C)ccc3O)nc(N[C@H]3CCNC3)c2cc1OCCOC.Cc1ccc(O)c(-c2nc(N[C@H]3CCNC3)c3cc(CCC(C)(C)O)ccc3n2)c1.Oc1ccc(C2=CCC=C2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.Oc1ccc(C2=NCC=C2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.

What is the InChIKey of 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol?

The InChIKey is SJXCIHNTCXODEK-UKSMQRFVSA-N. The full InChI is InChI=1S/C25H32N4O5.C24H30N4O2.C23H28N4O4.C23H22N4O.C22H21N5O/c1-16-4-5-21(30)19(12-16)25-28-20-14-23(34-11-9-32-3)22(33-10-8-31-2)13-18(20)24(29-25)27-17-6-7-26-15-17;1-15-4-7-21(29)19(12-15)23-27-20-6-5-16(8-10-24(2,3)30)13-18(20)22(28-23)26-17-9-11-25-14-17;1-14-4-5-19(28)17(10-14)23-26-18-12-20(30-3)21(31-9-8-29-2)11-16(18)22(27-23)25-15-6-7-24-13-15;28-21-10-9-16(15-5-1-2-6-15)13-19(21)23-26-20-8-4-3-7-18(20)22(27-23)25-17-11-12-24-14-17;28-20-8-7-14(18-6-3-10-24-18)12-17(20)22-26-19-5-2-1-4-16(19)21(27-22)25-15-9-11-23-13-15/h4-5,12-14,17,26,30H,6-11,15H2,1-3H3,(H,27,28,29);4-7,12-13,17,25,29-30H,8-11,14H2,1-3H3,(H,26,27,28);4-5,10-12,15,24,28H,6-9,13H2,1-3H3,(H,25,26,27);1,3-10,13,17,24,28H,2,11-12,14H2,(H,25,26,27);1-8,12,15,23,28H,9-11,13H2,(H,25,26,27)/t2*17-;15-;17-;15-/m00000/s1.

What are the key properties of 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol?

2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol has a molecular weight of 2041.48 g/mol, XLogP of 17.30, 33 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-bis(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;4-cyclopenta-1,4-dien-1-yl-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[6-(3-hydroxy-3-methylbutyl)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[7-methoxy-6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-methylphenol;2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(2H-pyrrol-5-yl)phenol is sourced from PubChem (CID 160856290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).