8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine

C17H20ClN5O — CID 661700

IUPAC8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIInChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)
InChIKeyULJISGNQAXNPOC-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.90
Rot. Bonds5

About 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine

8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 661700) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID661700
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESClc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
InChIInChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)
InChIKeyULJISGNQAXNPOC-UHFFFAOYSA-N
XLogP2.90
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 661700) is 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine is Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1.
What is the InChIKey of 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is ULJISGNQAXNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21).
What are the key properties of 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine?
8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 345.83 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 661700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).