9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine

C111H140N22O12 — CID 163514822

About 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine

9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine (PubChem CID 163514822) has the molecular formula C111H140N22O12 and a molecular weight of 1974.48 g/mol. Its IUPAC name is 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine.

Molecular Properties

• Compound Name: 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine
• PubChem CID: 163514822
• Molecular Formula: C111H140N22O12
• Molecular Weight: 1974.48 g/mol
• Exact Mass: 1973.10
• IUPAC Name: 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine
• SMILES: C.C.C.NOC1CCCCO1.O=C(CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1)COC1CCCCO1.O=C(CO)CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1.O=C(O)CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1
• InChI: InChI=1S/C38H45N7O4.C33H37N7O3.C32H35N7O3.C5H11NO2.3CH4/c46-33(27-49-36-9-5-6-22-48-36)7-3-1-2-4-8-35(47)44-20-18-43(19-21-44)32-14-12-31(13-15-32)41-37-38-40-16-17-45(38)26-34(42-37)28-10-11-29-24-39-25-30(29)23-28;41-23-29(42)5-3-1-2-4-6-31(43)39-17-15-38(16-18-39)28-11-9-27(10-12-28)36-32-33-35-13-14-40(33)22-30(37-32)24-7-8-25-20-34-21-26(25)19-24;40-29(5-3-1-2-4-6-30(41)42)38-17-15-37(16-18-38)27-11-9-26(10-12-27)35-31-32-34-13-14-39(32)22-28(36-31)23-7-8-24-20-33-21-25(24)19-23;6-8-5-3-1-2-4-7-5;;;/h10-17,23-24,26,36H,1-9,18-22,25,27H2,(H,41,42);7-14,19-20,22,41H,1-6,15-18,21,23H2,(H,36,37);7-14,19-20,22H,1-6,15-18,21H2,(H,35,36)(H,41,42);5H,1-4,6H2;3*1H4
• InChIKey: DFUDANIYJMITBM-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 389.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.48
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine?

The IUPAC name of 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine (CID 163514822) is 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine.

What is the SMILES notation for 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine?

The canonical SMILES for 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine is C.C.C.NOC1CCCCO1.O=C(CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1)COC1CCCCO1.O=C(CO)CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1.O=C(O)CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1.

What is the InChIKey of 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine?

The InChIKey is DFUDANIYJMITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O4.C33H37N7O3.C32H35N7O3.C5H11NO2.3CH4/c46-33(27-49-36-9-5-6-22-48-36)7-3-1-2-4-8-35(47)44-20-18-43(19-21-44)32-14-12-31(13-15-32)41-37-38-40-16-17-45(38)26-34(42-37)28-10-11-29-24-39-25-30(29)23-28;41-23-29(42)5-3-1-2-4-6-31(43)39-17-15-38(16-18-39)28-11-9-27(10-12-28)36-32-33-35-13-14-40(33)22-30(37-32)24-7-8-25-20-34-21-26(25)19-24;40-29(5-3-1-2-4-6-30(41)42)38-17-15-37(16-18-38)27-11-9-26(10-12-27)35-31-32-34-13-14-39(32)22-28(36-31)23-7-8-24-20-33-21-25(24)19-23;6-8-5-3-1-2-4-7-5;;;/h10-17,23-24,26,36H,1-9,18-22,25,27H2,(H,41,42);7-14,19-20,22,41H,1-6,15-18,21,23H2,(H,36,37);7-14,19-20,22H,1-6,15-18,21H2,(H,35,36)(H,41,42);5H,1-4,6H2;3*1H4.

What are the key properties of 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine?

9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine has a molecular weight of 1974.48 g/mol, XLogP of 18.25, 38 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]nonane-1,8-dione;1-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-9-(oxan-2-yloxy)nonane-1,8-dione;8-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-8-oxooctanoic acid;methane;O-(oxan-2-yl)hydroxylamine is sourced from PubChem (CID 163514822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).