3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine

C19H17Cl2N7 — CID 143372747

IUPAC3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine
SMILESClNc1ccc(CCn2cnc3c(Nc4cccc(NCl)c4)ncnc32)cc1
InChIInChI=1S/C19H17Cl2N7/c20-26-14-6-4-13(5-7-14)8-9-28-12-24-17-18(22-11-23-19(17)28)25-15-2-1-3-16(10-15)27-21/h1-7,10-12,26-27H,8-9H2,(H,22,23,25)
InChIKeyNMDZRSVAXROJEY-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.94
Rot. Bonds7

About 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine

3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine (PubChem CID 143372747) has the molecular formula C19H17Cl2N7 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine
PubChem CID143372747
Molecular FormulaC19H17Cl2N7
Molecular Weight414.30 g/mol
Exact Mass413.09
IUPAC Name3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine
SMILESClNc1ccc(CCn2cnc3c(Nc4cccc(NCl)c4)ncnc32)cc1
InChIInChI=1S/C19H17Cl2N7/c20-26-14-6-4-13(5-7-14)8-9-28-12-24-17-18(22-11-23-19(17)28)25-15-2-1-3-16(10-15)27-21/h1-7,10-12,26-27H,8-9H2,(H,22,23,25)
InChIKeyNMDZRSVAXROJEY-UHFFFAOYSA-N
XLogP4.94
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine (CID 143372747) is 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine is ClNc1ccc(CCn2cnc3c(Nc4cccc(NCl)c4)ncnc32)cc1.
What is the InChIKey of 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine?
The InChIKey is NMDZRSVAXROJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7/c20-26-14-6-4-13(5-7-14)8-9-28-12-24-17-18(22-11-23-19(17)28)25-15-2-1-3-16(10-15)27-21/h1-7,10-12,26-27H,8-9H2,(H,22,23,25).
What are the key properties of 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine?
3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine has a molecular weight of 414.30 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-chloro-1-N-[9-[2-[4-(chloroamino)phenyl]ethyl]purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 143372747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).