4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide

C20H28N6O2 — CID 18998532

IUPAC4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESNC(N)=NCC1CCC(C(=O)Nc2ccnc3c2ccn3C2CCCO2)CC1
InChIInChI=1S/C20H28N6O2/c21-20(22)24-12-13-3-5-14(6-4-13)19(27)25-16-7-9-23-18-15(16)8-10-26(18)17-2-1-11-28-17/h7-10,13-14,17H,1-6,11-12H2,(H4,21,22,24)(H,23,25,27)
InChIKeyXGSWHYBGOQQWBN-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.36
Rot. Bonds5

About 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide

4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide (PubChem CID 18998532) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide
PubChem CID18998532
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESNC(N)=NCC1CCC(C(=O)Nc2ccnc3c2ccn3C2CCCO2)CC1
InChIInChI=1S/C20H28N6O2/c21-20(22)24-12-13-3-5-14(6-4-13)19(27)25-16-7-9-23-18-15(16)8-10-26(18)17-2-1-11-28-17/h7-10,13-14,17H,1-6,11-12H2,(H4,21,22,24)(H,23,25,27)
InChIKeyXGSWHYBGOQQWBN-UHFFFAOYSA-N
XLogP2.36
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
CID 135198107
Y5SX5Udw77
CID 59198239
N-(3-ethoxypropyl)-3-[4-(3H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanamide
CID 20916229
N-[2-(2-methylindol-1-yl)ethyl]-4-pyrimidin-2-ylcyclohexane-1-carboxamide
CID 90680587
4-(1-Aminoethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 9820195
2-amino-4-methyl-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59258876
4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59258998
N-cyclopropyl-N-[1-[1-(4-methoxybutyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]ethyl]pyrrolidine-3-carboxamide
CID 124201701
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
CID 162661252
N-[3-[2-[3-(morpholin-4-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
CID 66977802
US9718828, Example, 33
CID 123670477
US11780845, Example 297
CID 155308743

Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide (CID 18998532) is 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide is NC(N)=NCC1CCC(C(=O)Nc2ccnc3c2ccn3C2CCCO2)CC1.
What is the InChIKey of 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is XGSWHYBGOQQWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c21-20(22)24-12-13-3-5-14(6-4-13)19(27)25-16-7-9-23-18-15(16)8-10-26(18)17-2-1-11-28-17/h7-10,13-14,17H,1-6,11-12H2,(H4,21,22,24)(H,23,25,27).
What are the key properties of 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide?
4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 18998532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).