tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine

C55H70N18O4 — CID 161243269

IUPACtert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.[C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C30H39N9O3.C25H31N9O/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;1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h7,9,14,16-18,21-22H,5-6,8,10-13,15,19-20H2,1-3H3,(H2,32,33,35,36);4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32)
InChIKeyVAHGKOLOUAUMHW-UHFFFAOYSA-N
MW1047.29 g/mol
LogP8.05
Rot. Bonds16

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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine

tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (PubChem CID 161243269) has the molecular formula C55H70N18O4 and a molecular weight of 1047.29 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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
PubChem CID161243269
Molecular FormulaC55H70N18O4
Molecular Weight1047.29 g/mol
Exact Mass1046.58
IUPAC Nametert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.[C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1
InChIInChI=1S/C30H39N9O3.C25H31N9O/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;1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h7,9,14,16-18,21-22H,5-6,8,10-13,15,19-20H2,1-3H3,(H2,32,33,35,36);4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32)
InChIKeyVAHGKOLOUAUMHW-UHFFFAOYSA-N
XLogP8.05
TPSA210.55 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.29
LogP ≤ 58.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine with MolForge

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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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine (CID 161243269) 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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine.
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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is [C-]#[N+]c1cnc(Nc2cc(NCC3CCCN(C(=O)OC(C)(C)C)C3)c(-n3ccc(CN4CCOCC4)c3)cn2)cn1.[C-]#[N+]c1cnc(Nc2cc(NCC3CCCNC3)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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
The InChIKey is VAHGKOLOUAUMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3.C25H31N9O/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;1-26-24-15-31-25(16-30-24)32-23-11-21(28-13-19-3-2-5-27-12-19)22(14-29-23)34-6-4-20(18-34)17-33-7-9-35-10-8-33/h7,9,14,16-18,21-22H,5-6,8,10-13,15,19-20H2,1-3H3,(H2,32,33,35,36);4,6,11,14-16,18-19,27H,2-3,5,7-10,12-13,17H2,(H2,28,29,31,32).
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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine?
tert-butyl 3-[[[2-[(5-isocyanopyrazin-2-yl)amino]-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine has a molecular weight of 1047.29 g/mol, XLogP of 8.05, 16 rotatable bonds, 5 hydrogen bond donors, and 19 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;2-N-(5-isocyanopyrazin-2-yl)-5-[3-(morpholin-4-ylmethyl)pyrrol-1-yl]-4-N-(piperidin-3-ylmethyl)pyridine-2,4-diamine is sourced from PubChem (CID 161243269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).