2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine

C23H29ClN10 — CID 67452842

IUPAC2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine
SMILESNC(N)=NCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C23H29ClN10/c24-16-5-6-19-18(14-16)20(31-23(30-19)32-22(27)28)15-3-1-4-17(13-15)34-11-9-33(10-12-34)8-2-7-29-21(25)26/h1,3-6,13-14H,2,7-12H2,(H4,25,26,29)(H4,27,28,30,31,32)
InChIKeyKAOJUXMCBJOJNI-UHFFFAOYSA-N
MW481.01 g/mol
LogP1.64
Rot. Bonds7

About 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine

2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine (PubChem CID 67452842) has the molecular formula C23H29ClN10 and a molecular weight of 481.01 g/mol. Its IUPAC name is 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine
PubChem CID67452842
Molecular FormulaC23H29ClN10
Molecular Weight481.01 g/mol
Exact Mass480.23
IUPAC Name2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine
SMILESNC(N)=NCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C23H29ClN10/c24-16-5-6-19-18(14-16)20(31-23(30-19)32-22(27)28)15-3-1-4-17(13-15)34-11-9-33(10-12-34)8-2-7-29-21(25)26/h1,3-6,13-14H,2,7-12H2,(H4,25,26,29)(H4,27,28,30,31,32)
InChIKeyKAOJUXMCBJOJNI-UHFFFAOYSA-N
XLogP1.64
TPSA161.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine?
The IUPAC name of 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine (CID 67452842) is 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine?
The canonical SMILES for 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine is NC(N)=NCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.
What is the InChIKey of 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine?
The InChIKey is KAOJUXMCBJOJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN10/c24-16-5-6-19-18(14-16)20(31-23(30-19)32-22(27)28)15-3-1-4-17(13-15)34-11-9-33(10-12-34)8-2-7-29-21(25)26/h1,3-6,13-14H,2,7-12H2,(H4,25,26,29)(H4,27,28,30,31,32).
What are the key properties of 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine?
2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine has a molecular weight of 481.01 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[3-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine is sourced from PubChem (CID 67452842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).