N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide

C69H99Cl2N21O12 — CID 134132556

About N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide

N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide (PubChem CID 134132556) has the molecular formula C69H99Cl2N21O12 and a molecular weight of 1485.59 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
• PubChem CID: 134132556
• Molecular Formula: C69H99Cl2N21O12
• Molecular Weight: 1485.59 g/mol
• Exact Mass: 1483.72
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
• SMILES: CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
• InChI: InChI=1S/C69H99Cl2N21O12/c1-88(48-60(93)76-12-28-97-36-38-99-30-14-78-68(95)80-16-32-101-40-42-103-34-26-89-18-22-91(23-19-89)54-6-2-4-50(44-54)62-56-46-52(70)8-10-58(56)82-66(84-62)86-64(72)73)49-61(94)77-13-29-98-37-39-100-31-15-79-69(96)81-17-33-102-41-43-104-35-27-90-20-24-92(25-21-90)55-7-3-5-51(45-55)63-57-47-53(71)9-11-59(57)83-67(85-63)87-65(74)75/h2-11,44-47H,12-43,48-49H2,1H3,(H,76,93)(H,77,94)(H2,78,80,95)(H2,79,81,96)(H4,72,73,82,84,86)(H4,74,75,83,85,87)
• InChIKey: GSNYOOAKMQTEJK-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 410.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 46
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.59
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide (CID 134132556) is N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide is CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?

The InChIKey is GSNYOOAKMQTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H99Cl2N21O12/c1-88(48-60(93)76-12-28-97-36-38-99-30-14-78-68(95)80-16-32-101-40-42-103-34-26-89-18-22-91(23-19-89)54-6-2-4-50(44-54)62-56-46-52(70)8-10-58(56)82-66(84-62)86-64(72)73)49-61(94)77-13-29-98-37-39-100-31-15-79-69(96)81-17-33-102-41-43-104-35-27-90-20-24-92(25-21-90)55-7-3-5-51(45-55)63-57-47-53(71)9-11-59(57)83-67(85-63)87-65(74)75/h2-11,44-47H,12-43,48-49H2,1H3,(H,76,93)(H,77,94)(H2,78,80,95)(H2,79,81,96)(H4,72,73,82,84,86)(H4,74,75,83,85,87).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide?

N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 1485.59 g/mol, XLogP of 1.86, 46 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 134132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).