2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C74H86N16O3 — CID 159502419

About 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 159502419) has the molecular formula C74H86N16O3 and a molecular weight of 1247.61 g/mol. Its IUPAC name is 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• PubChem CID: 159502419
• Molecular Formula: C74H86N16O3
• Molecular Weight: 1247.61 g/mol
• Exact Mass: 1246.71
• IUPAC Name: 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• SMILES: C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCC1.C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCCC1.C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCN(C)CC1
• InChI: InChI=1S/C25H30N6O.C25H29N5O.C24H27N5O/c1-17(31-13-11-30(2)12-14-31)22-15-18(16-26-22)27-24-19-7-3-5-9-21(19)28-25(29-24)20-8-4-6-10-23(20)32;1-17(30-13-7-2-8-14-30)22-15-18(16-26-22)27-24-19-9-3-5-11-21(19)28-25(29-24)20-10-4-6-12-23(20)31;1-16(29-12-6-7-13-29)21-14-17(15-25-21)26-23-18-8-2-4-10-20(18)27-24(28-23)19-9-3-5-11-22(19)30/h3-10,18,22,26,32H,1,11-16H2,2H3,(H,27,28,29);3-6,9-12,18,22,26,31H,1-2,7-8,13-16H2,(H,27,28,29);2-5,8-11,17,21,25,30H,1,6-7,12-15H2,(H,26,27,28)/t2*18-,22+;17-,21+/m000/s1
• InChIKey: LZOCQPRDBXPRSB-CZNDLINKSA-N
• XLogP: 10.80
• TPSA: 223.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.61
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The IUPAC name of 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 159502419) is 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

What is the SMILES notation for 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The canonical SMILES for 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCC1.C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCCCC1.C=C([C@H]1C[C@H](Nc2nc(-c3ccccc3O)nc3ccccc23)CN1)N1CCN(C)CC1.

What is the InChIKey of 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

The InChIKey is LZOCQPRDBXPRSB-CZNDLINKSA-N. The full InChI is InChI=1S/C25H30N6O.C25H29N5O.C24H27N5O/c1-17(31-13-11-30(2)12-14-31)22-15-18(16-26-22)27-24-19-7-3-5-9-21(19)28-25(29-24)20-8-4-6-10-23(20)32;1-17(30-13-7-2-8-14-30)22-15-18(16-26-22)27-24-19-9-3-5-11-21(19)28-25(29-24)20-10-4-6-12-23(20)31;1-16(29-12-6-7-13-29)21-14-17(15-25-21)26-23-18-8-2-4-10-20(18)27-24(28-23)19-9-3-5-11-22(19)30/h3-10,18,22,26,32H,1,11-16H2,2H3,(H,27,28,29);3-6,9-12,18,22,26,31H,1-2,7-8,13-16H2,(H,27,28,29);2-5,8-11,17,21,25,30H,1,6-7,12-15H2,(H,26,27,28)/t2*18-,22+;17-,21+/m000/s1.

What are the key properties of 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?

2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 1247.61 g/mol, XLogP of 10.80, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S,5R)-5-[1-(4-methylpiperazin-1-yl)ethenyl]pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-piperidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;2-[4-[[(3S,5R)-5-(1-pyrrolidin-1-ylethenyl)pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 159502419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).