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

C17H15Cl2N5O — CID 169197148

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
SMILESCNc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C17H15Cl2N5O/c1-20-9-6-21-16(22-7-9)17(25)24-5-4-13-11(8-24)10-2-3-12(18)14(19)15(10)23-13/h2-3,6-7,20,23H,4-5,8H2,1H3
InChIKeyPDRZTMBAKLSPNB-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.50
Rot. Bonds2

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

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone (PubChem CID 169197148) has the molecular formula C17H15Cl2N5O and a molecular weight of 376.25 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
PubChem CID169197148
Molecular FormulaC17H15Cl2N5O
Molecular Weight376.25 g/mol
Exact Mass375.07
IUPAC Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
SMILESCNc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C17H15Cl2N5O/c1-20-9-6-21-16(22-7-9)17(25)24-5-4-13-11(8-24)10-2-3-12(18)14(19)15(10)23-13/h2-3,6-7,20,23H,4-5,8H2,1H3
InChIKeyPDRZTMBAKLSPNB-UHFFFAOYSA-N
XLogP3.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10071745
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568
2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-N-pyridin-4-ylacetamide
CID 14390374
2-((R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440224
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide
CID 44544265
4-Amino-N-(3,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142022
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 134543949
N-[2-(5,7-dichloro-2-methyl-1H-indol-3-yl)ethyl]-2-[(4,6-dimethyl-2-pyridinyl)amino]pyrimidine-5-carboxamide
CID 155135103

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone (CID 169197148) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(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-(methylamino)pyrimidin-2-yl]methanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone is CNc1cnc(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-(methylamino)pyrimidin-2-yl]methanone?
The InChIKey is PDRZTMBAKLSPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O/c1-20-9-6-21-16(22-7-9)17(25)24-5-4-13-11(8-24)10-2-3-12(18)14(19)15(10)23-13/h2-3,6-7,20,23H,4-5,8H2,1H3.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone has a molecular weight of 376.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-(methylamino)pyrimidin-2-yl]methanone is sourced from PubChem (CID 169197148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).