N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H23ClN8O3 — CID 58548352

About N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548352) has the molecular formula C22H23ClN8O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• PubChem CID: 58548352
• Molecular Formula: C22H23ClN8O3
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
• SMILES: CC(C)(O)CNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
• InChI: InChI=1S/C22H23ClN8O3/c1-22(2,34)10-28-20(32)14-5-17(23)26-9-16(14)31-21(33)18-19(29-13-6-24-11-25-7-13)27-8-15(30-18)12-3-4-12/h5-9,11-12,34H,3-4,10H2,1-2H3,(H,27,29)(H,28,32)(H,31,33)
• InChIKey: AAMLYUCXFHQZJD-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The IUPAC name of N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548352) is N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CC(C)(O)CNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.

What is the InChIKey of N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

The InChIKey is AAMLYUCXFHQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O3/c1-22(2,34)10-28-20(32)14-5-17(23)26-9-16(14)31-21(33)18-19(29-13-6-24-11-25-7-13)27-8-15(30-18)12-3-4-12/h5-9,11-12,34H,3-4,10H2,1-2H3,(H,27,29)(H,28,32)(H,31,33).

What are the key properties of N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?

N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).