N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H33N5O2 — CID 70795959

IUPACN-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(N)CNC(=O)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)CCN2
InChIInChI=1S/C22H33N5O2/c1-21(2,23)11-26-20(28)16-10-25-19-15(3-4-24-19)18(16)27-17-13-5-12-6-14(17)9-22(29,7-12)8-13/h10,12-14,17,29H,3-9,11,23H2,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyNARSHGIURILQAC-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.87
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 70795959) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID70795959
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)(N)CNC(=O)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)CCN2
InChIInChI=1S/C22H33N5O2/c1-21(2,23)11-26-20(28)16-10-25-19-15(3-4-24-19)18(16)27-17-13-5-12-6-14(17)9-22(29,7-12)8-13/h10,12-14,17,29H,3-9,11,23H2,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyNARSHGIURILQAC-UHFFFAOYSA-N
XLogP1.87
TPSA112.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 70795959) is N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)(N)CNC(=O)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)CCN2.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is NARSHGIURILQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-21(2,23)11-26-20(28)16-10-25-19-15(3-4-24-19)18(16)27-17-13-5-12-6-14(17)9-22(29,7-12)8-13/h10,12-14,17,29H,3-9,11,23H2,1-2H3,(H,26,28)(H2,24,25,27).
What are the key properties of N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 1.87, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 70795959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).