tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

C30H39N9O3 — CID 59613425

About tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 59613425) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 59613425
• Molecular Formula: C30H39N9O3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.32
• IUPAC Name: tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
• InChI: InChI=1S/C30H39N9O3/c1-30(2,3)42-29(40)39-8-5-6-22(20-39)15-32-24-14-26(36-28-18-34-27(31-4)17-35-28)33-16-25(24)38-9-7-23(21-38)19-37-10-12-41-13-11-37/h7,9,14,16-18,21-22H,5-6,8,10-13,15,19-20H2,1-3H3,(H2,32,33,35,36)
• InChIKey: IUHINXUHSIGCFB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 114.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 59613425) is tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is [C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.

What is the InChIKey of tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is IUHINXUHSIGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-30(2,3)42-29(40)39-8-5-6-22(20-39)15-32-24-14-26(36-28-18-34-27(31-4)17-35-28)33-16-25(24)38-9-7-23(21-38)19-37-10-12-41-13-11-37/h7,9,14,16-18,21-22H,5-6,8,10-13,15,19-20H2,1-3H3,(H2,32,33,35,36).

What are the key properties of tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59613425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).