(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone

C21H24Cl2N6O — CID 169197011

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
SMILESCN(C)CCN(C)c1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C21H24Cl2N6O/c1-27(2)8-9-28(3)13-10-24-20(25-11-13)21(30)29-7-6-17-15(12-29)14-4-5-16(22)18(23)19(14)26-17/h4-5,10-11,26H,6-9,12H2,1-3H3
InChIKeyZIVVCFOEBPSRGQ-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.46
Rot. Bonds5

About (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone (PubChem CID 169197011) has the molecular formula C21H24Cl2N6O and a molecular weight of 447.37 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
PubChem CID169197011
Molecular FormulaC21H24Cl2N6O
Molecular Weight447.37 g/mol
Exact Mass446.14
IUPAC Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
SMILESCN(C)CCN(C)c1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C21H24Cl2N6O/c1-27(2)8-9-28(3)13-10-24-20(25-11-13)21(30)29-7-6-17-15(12-29)14-4-5-16(22)18(23)19(14)26-17/h4-5,10-11,26H,6-9,12H2,1-3H3
InChIKeyZIVVCFOEBPSRGQ-UHFFFAOYSA-N
XLogP3.46
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone (CID 169197011) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone is CN(C)CCN(C)c1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The InChIKey is ZIVVCFOEBPSRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O/c1-27(2)8-9-28(3)13-10-24-20(25-11-13)21(30)29-7-6-17-15(12-29)14-4-5-16(22)18(23)19(14)26-17/h4-5,10-11,26H,6-9,12H2,1-3H3.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone has a molecular weight of 447.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone is sourced from PubChem (CID 169197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).