N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C23H29N7O2S — CID 59414305

IUPACN-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(NC(CC)C2CCN(S(=O)(=O)CC)CC2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C23H29N7O2S/c1-5-19(16-7-9-30(10-8-16)33(31,32)6-2)28-23-27-14-20(24-4)21(29-23)18-13-26-22-17(18)11-15(3)12-25-22/h11-14,16,19H,5-10H2,1-3H3,(H,25,26)(H,27,28,29)
InChIKeyHHCXOBZAPFSHNQ-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.13
Rot. Bonds7

About N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 59414305) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID59414305
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC NameN-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(NC(CC)C2CCN(S(=O)(=O)CC)CC2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C23H29N7O2S/c1-5-19(16-7-9-30(10-8-16)33(31,32)6-2)28-23-27-14-20(24-4)21(29-23)18-13-26-22-17(18)11-15(3)12-25-22/h11-14,16,19H,5-10H2,1-3H3,(H,25,26)(H,27,28,29)
InChIKeyHHCXOBZAPFSHNQ-UHFFFAOYSA-N
XLogP4.13
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 59414305) is N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is [C-]#[N+]c1cnc(NC(CC)C2CCN(S(=O)(=O)CC)CC2)nc1-c1c[nH]c2ncc(C)cc12.
What is the InChIKey of N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is HHCXOBZAPFSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-5-19(16-7-9-30(10-8-16)33(31,32)6-2)28-23-27-14-20(24-4)21(29-23)18-13-26-22-17(18)11-15(3)12-25-22/h11-14,16,19H,5-10H2,1-3H3,(H,25,26)(H,27,28,29).
What are the key properties of N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 467.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylsulfonylpiperidin-4-yl)propyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 59414305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).