N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine

C16H22ClN3O — CID 59494685

IUPACN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
SMILESCOCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21
InChIInChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3
InChIKeyHKDXIBVIXPFQPN-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine

N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine (PubChem CID 59494685) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
PubChem CID59494685
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine
SMILESCOCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21
InChIInChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3
InChIKeyHKDXIBVIXPFQPN-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-chlorophenyl)-N-(2-methoxyethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 2151141
4-Chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
CID 137662204
4-chloro-N-(oxan-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 49830297
4-Chloro-2-methyl-7-azaindole
CID 21081675
7-(3-chloro-4-methylphenyl)-N-(2-methoxyethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4075885
2-{[7-(4-Chlorophenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]amino}ethan-1-ol
CID 4083598
7-(3-chloro-4-methylphenyl)-N-(3-methoxypropyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 4245064
6-chloro-N-(1-methoxypropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 49830325
N-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]oxan-4-amine
CID 121309742
N-(3-chlorophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362118
((4-chloro-1H-pyrrolo(2,3-b)pyridin-3-yl)methyl)dimethylamine
CID 58364964
7-Benzyl-5-[2-(2-chlorophenyl)ethyl]-4-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 56663245

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine (CID 59494685) is N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine is COCCCn1cc(CNC2CC2)c2c(Cl)cc(C)nc21.
What is the InChIKey of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
The InChIKey is HKDXIBVIXPFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-8-14(17)15-12(9-18-13-4-5-13)10-20(16(15)19-11)6-3-7-21-2/h8,10,13,18H,3-7,9H2,1-2H3.
What are the key properties of N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine?
N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine has a molecular weight of 307.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-1-(3-methoxypropyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 59494685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).