tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

C28H40N10O4 — CID 146484957

About tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 146484957) has the molecular formula C28H40N10O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 146484957
• Molecular Formula: C28H40N10O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.32
• IUPAC Name: tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)n3)C2)C1=O
• InChI: InChI=1S/C28H40N10O4/c1-28(2,3)42-27(41)36-13-11-35(12-14-36)21-8-7-19(16-30-21)32-25-23(24(29)39)31-17-22(33-25)37-9-5-6-20(18-37)38-15-10-34(4)26(38)40/h7-8,16-17,20H,5-6,9-15,18H2,1-4H3,(H2,29,39)(H,32,33)/t20-/m1/s1
• InChIKey: HRFWRONFNPSOBU-HXUWFJFHSA-N
• XLogP: 2.11
• TPSA: 153.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 146484957) is tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)n3)C2)C1=O.

What is the InChIKey of tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is HRFWRONFNPSOBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H40N10O4/c1-28(2,3)42-27(41)36-13-11-35(12-14-36)21-8-7-19(16-30-21)32-25-23(24(29)39)31-17-22(33-25)37-9-5-6-20(18-37)38-15-10-34(4)26(38)40/h7-8,16-17,20H,5-6,9-15,18H2,1-4H3,(H2,29,39)(H,32,33)/t20-/m1/s1.

What are the key properties of tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 146484957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).