1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

C70H102Cl2N22O12 — CID 134155307

About 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea

1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (PubChem CID 134155307) has the molecular formula C70H102Cl2N22O12 and a molecular weight of 1514.63 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
• PubChem CID: 134155307
• Molecular Formula: C70H102Cl2N22O12
• Molecular Weight: 1514.63 g/mol
• Exact Mass: 1512.74
• IUPAC Name: 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
• SMILES: NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
• InChI: InChI=1S/C70H102Cl2N22O12/c71-53-9-11-59-57(49-53)61(87-65(85-59)89-63(73)74)51-5-3-7-55(47-51)93-25-21-91(22-26-93)29-37-105-45-43-103-35-19-83-69(97)81-17-33-101-41-39-99-31-15-79-67(95)77-13-1-2-14-78-68(96)80-16-32-100-40-42-102-34-18-82-70(98)84-20-36-104-44-46-106-38-30-92-23-27-94(28-24-92)56-8-4-6-52(48-56)62-58-50-54(72)10-12-60(58)86-66(88-62)90-64(75)76/h3-12,47-50H,1-2,13-46H2,(H2,77,79,95)(H2,78,80,96)(H2,81,83,97)(H2,82,84,98)(H4,73,74,85,87,89)(H4,75,76,86,88,90)
• InChIKey: RDFNWWCDBGKOFD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 431.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea (CID 134155307) is 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1.

What is the InChIKey of 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

The InChIKey is RDFNWWCDBGKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H102Cl2N22O12/c71-53-9-11-59-57(49-53)61(87-65(85-59)89-63(73)74)51-5-3-7-55(47-51)93-25-21-91(22-26-93)29-37-105-45-43-103-35-19-83-69(97)81-17-33-101-41-39-99-31-15-79-67(95)77-13-1-2-14-78-68(96)80-16-32-100-40-42-102-34-18-82-70(98)84-20-36-104-44-46-106-38-30-92-23-27-94(28-24-92)56-8-4-6-52(48-56)62-58-50-54(72)10-12-60(58)86-66(88-62)90-64(75)76/h3-12,47-50H,1-2,13-46H2,(H2,77,79,95)(H2,78,80,96)(H2,81,83,97)(H2,82,84,98)(H4,73,74,85,87,89)(H4,75,76,86,88,90).

What are the key properties of 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea?

1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea has a molecular weight of 1514.63 g/mol, XLogP of 3.08, 47 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 134155307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).