8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole

C15H16ClN5 — CID 123918657

IUPAC8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole
SMILESCN1CCN(n2c3ccc(Cl)cc3c3ncncc32)CC1
InChIInChI=1S/C15H16ClN5/c1-19-4-6-20(7-5-19)21-13-3-2-11(16)8-12(13)15-14(21)9-17-10-18-15/h2-3,8-10H,4-7H2,1H3
InChIKeyJVPPGXRLWNXSPL-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.12
Rot. Bonds1

About 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole

8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole (PubChem CID 123918657) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole
PubChem CID123918657
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole
SMILESCN1CCN(n2c3ccc(Cl)cc3c3ncncc32)CC1
InChIInChI=1S/C15H16ClN5/c1-19-4-6-20(7-5-19)21-13-3-2-11(16)8-12(13)15-14(21)9-17-10-18-15/h2-3,8-10H,4-7H2,1H3
InChIKeyJVPPGXRLWNXSPL-UHFFFAOYSA-N
XLogP2.12
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole?
The IUPAC name of 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole (CID 123918657) is 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole.
What is the SMILES notation for 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole?
The canonical SMILES for 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole is CN1CCN(n2c3ccc(Cl)cc3c3ncncc32)CC1.
What is the InChIKey of 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole?
The InChIKey is JVPPGXRLWNXSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-19-4-6-20(7-5-19)21-13-3-2-11(16)8-12(13)15-14(21)9-17-10-18-15/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole?
8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole has a molecular weight of 301.78 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-methylpiperazin-1-yl)pyrimido[5,4-b]indole is sourced from PubChem (CID 123918657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).