tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H37N7O4 — CID 90411138

About tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 90411138) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 90411138
• Molecular Formula: C25H37N7O4
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.29
• IUPAC Name: tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ncccc1Nc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1C
• InChI: InChI=1S/C25H37N7O4/c1-17-20(28-19-9-6-10-26-22(19)34-5)29-23(30-21(17)31-12-14-35-15-13-31)27-18-8-7-11-32(16-18)24(33)36-25(2,3)4/h6,9-10,18H,7-8,11-16H2,1-5H3,(H2,27,28,29,30)/t18-/m1/s1
• InChIKey: XOOYBZFAQULADI-GOSISDBHSA-N
• XLogP: 3.58
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 90411138) is tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1ncccc1Nc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1C.

What is the InChIKey of tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is XOOYBZFAQULADI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-17-20(28-19-9-6-10-26-22(19)34-5)29-23(30-21(17)31-12-14-35-15-13-31)27-18-8-7-11-32(16-18)24(33)36-25(2,3)4/h6,9-10,18H,7-8,11-16H2,1-5H3,(H2,27,28,29,30)/t18-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90411138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).