(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C54H68Cl2N16O8 — CID 118934035

IUPAC(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C54H68Cl2N16O8/c55-37-5-11-43-41(33-37)45(65-53(63-43)67-51(57)58)35-1-7-39(8-2-35)71-19-15-69(16-20-71)23-27-79-31-29-77-25-13-61-49(75)47(73)48(74)50(76)62-14-26-78-30-32-80-28-24-70-17-21-72(22-18-70)40-9-3-36(4-10-40)46-42-34-38(56)6-12-44(42)64-54(66-46)68-52(59)60/h1-12,33-34,47-48,73-74H,13-32H2,(H,61,75)(H,62,76)(H4,57,58,63,65,67)(H4,59,60,64,66,68)/t47-,48-/m1/s1
InChIKeyXVYCSRBSFUNYSJ-URZIEALYSA-N
MW1140.15 g/mol
LogP1.99
Rot. Bonds27

About (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 118934035) has the molecular formula C54H68Cl2N16O8 and a molecular weight of 1140.15 g/mol. Its IUPAC name is (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

Compound Name(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
PubChem CID118934035
Molecular FormulaC54H68Cl2N16O8
Molecular Weight1140.15 g/mol
Exact Mass1138.48
IUPAC Name(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
SMILESNC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C54H68Cl2N16O8/c55-37-5-11-43-41(33-37)45(65-53(63-43)67-51(57)58)35-1-7-39(8-2-35)71-19-15-69(16-20-71)23-27-79-31-29-77-25-13-61-49(75)47(73)48(74)50(76)62-14-26-78-30-32-80-28-24-70-17-21-72(22-18-70)40-9-3-36(4-10-40)46-42-34-38(56)6-12-44(42)64-54(66-46)68-52(59)60/h1-12,33-34,47-48,73-74H,13-32H2,(H,61,75)(H,62,76)(H4,57,58,63,65,67)(H4,59,60,64,66,68)/t47-,48-/m1/s1
InChIKeyXVYCSRBSFUNYSJ-URZIEALYSA-N
XLogP1.99
TPSA328.90 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.15
LogP ≤ 51.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The IUPAC name of (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 118934035) is (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.
What is the SMILES notation for (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The canonical SMILES for (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCN4CCN(c5ccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1.
What is the InChIKey of (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The InChIKey is XVYCSRBSFUNYSJ-URZIEALYSA-N. The full InChI is InChI=1S/C54H68Cl2N16O8/c55-37-5-11-43-41(33-37)45(65-53(63-43)67-51(57)58)35-1-7-39(8-2-35)71-19-15-69(16-20-71)23-27-79-31-29-77-25-13-61-49(75)47(73)48(74)50(76)62-14-26-78-30-32-80-28-24-70-17-21-72(22-18-70)40-9-3-36(4-10-40)46-42-34-38(56)6-12-44(42)64-54(66-46)68-52(59)60/h1-12,33-34,47-48,73-74H,13-32H2,(H,61,75)(H,62,76)(H4,57,58,63,65,67)(H4,59,60,64,66,68)/t47-,48-/m1/s1.
What are the key properties of (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
(2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1140.15 g/mol, XLogP of 1.99, 27 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N,N'-bis[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 118934035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).