[3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate

C45H46N14O6 — CID 123967413

About [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate

[3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate (PubChem CID 123967413) has the molecular formula C45H46N14O6 and a molecular weight of 878.95 g/mol. Its IUPAC name is [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate
• PubChem CID: 123967413
• Molecular Formula: C45H46N14O6
• Molecular Weight: 878.95 g/mol
• Exact Mass: 878.37
• IUPAC Name: [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate
• SMILES: CC(C)(O)CNC(=O)c1ccncc1/N=C(\OCC(O)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)c1nc(C2CC2)ccc1Nc1cncnc1
• InChI: InChI=1S/C45H46N14O6/c1-45(2,64)23-53-42(62)32-12-14-47-21-38(32)59-44(40-36(55-29-17-50-25-51-18-29)10-8-34(57-40)27-5-6-27)65-22-30(60)19-52-41(61)31-11-13-46-20-37(31)58-43(63)39-35(54-28-15-48-24-49-16-28)9-7-33(56-39)26-3-4-26/h7-18,20-21,24-27,30,54-55,60,64H,3-6,19,22-23H2,1-2H3,(H,52,61)(H,53,62)(H,58,63)/b59-44-
• InChIKey: KFINNCZRBGULBU-ZJZAHNNZSA-N
• XLogP: 4.73
• TPSA: 276.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.95
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate?

The IUPAC name of [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate (CID 123967413) is [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate.

What is the SMILES notation for [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate?

The canonical SMILES for [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate is CC(C)(O)CNC(=O)c1ccncc1/N=C(\OCC(O)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1)c1nc(C2CC2)ccc1Nc1cncnc1.

What is the InChIKey of [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate?

The InChIKey is KFINNCZRBGULBU-ZJZAHNNZSA-N. The full InChI is InChI=1S/C45H46N14O6/c1-45(2,64)23-53-42(62)32-12-14-47-21-38(32)59-44(40-36(55-29-17-50-25-51-18-29)10-8-34(57-40)27-5-6-27)65-22-30(60)19-52-41(61)31-11-13-46-20-37(31)58-43(63)39-35(54-28-15-48-24-49-16-28)9-7-33(56-39)26-3-4-26/h7-18,20-21,24-27,30,54-55,60,64H,3-6,19,22-23H2,1-2H3,(H,52,61)(H,53,62)(H,58,63)/b59-44-.

What are the key properties of [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate?

[3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate has a molecular weight of 878.95 g/mol, XLogP of 4.73, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]pyridine-4-carbonyl]amino]-2-hydroxypropyl] 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboximidate is sourced from PubChem (CID 123967413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).