4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide

C22H26N8O — CID 59414295

IUPAC4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide
SMILES[C-]#[N+]c1cnc(NC(C)C2CCN(C(=O)NC)CC2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C22H26N8O/c1-13-9-16-17(11-26-20(16)25-10-13)19-18(23-3)12-27-21(29-19)28-14(2)15-5-7-30(8-6-15)22(31)24-4/h9-12,14-15H,5-8H2,1-2,4H3,(H,24,31)(H,25,26)(H,27,28,29)
InChIKeyVRSLABMFEJORMQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.73
Rot. Bonds4

About 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide

4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide (PubChem CID 59414295) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide
PubChem CID59414295
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide
SMILES[C-]#[N+]c1cnc(NC(C)C2CCN(C(=O)NC)CC2)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C22H26N8O/c1-13-9-16-17(11-26-20(16)25-10-13)19-18(23-3)12-27-21(29-19)28-14(2)15-5-7-30(8-6-15)22(31)24-4/h9-12,14-15H,5-8H2,1-2,4H3,(H,24,31)(H,25,26)(H,27,28,29)
InChIKeyVRSLABMFEJORMQ-UHFFFAOYSA-N
XLogP3.73
TPSA103.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide (CID 59414295) is 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide is [C-]#[N+]c1cnc(NC(C)C2CCN(C(=O)NC)CC2)nc1-c1c[nH]c2ncc(C)cc12.
What is the InChIKey of 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is VRSLABMFEJORMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-13-9-16-17(11-26-20(16)25-10-13)19-18(23-3)12-27-21(29-19)28-14(2)15-5-7-30(8-6-15)22(31)24-4/h9-12,14-15H,5-8H2,1-2,4H3,(H,24,31)(H,25,26)(H,27,28,29).
What are the key properties of 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide?
4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 59414295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).