tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

C40H51N9O5 — CID 157021650

IUPACtert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C40H51N9O5/c1-8-17-41-38-44-37(48(25-28-9-13-31(52-6)14-10-28)26-29-11-15-32(53-7)16-12-29)36-43-24-33(49(36)45-38)34(50)30-22-27(2)35(42-23-30)46-18-20-47(21-19-46)39(51)54-40(3,4)5/h9-16,22-24,34,50H,8,17-21,25-26H2,1-7H3,(H,41,45)
InChIKeyZDLZNNQVEOMKEY-UHFFFAOYSA-N
MW737.91 g/mol
LogP6.01
Rot. Bonds13

About tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157021650) has the molecular formula C40H51N9O5 and a molecular weight of 737.91 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID157021650
Molecular FormulaC40H51N9O5
Molecular Weight737.91 g/mol
Exact Mass737.40
IUPAC Nametert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C40H51N9O5/c1-8-17-41-38-44-37(48(25-28-9-13-31(52-6)14-10-28)26-29-11-15-32(53-7)16-12-29)36-43-24-33(49(36)45-38)34(50)30-22-27(2)35(42-23-30)46-18-20-47(21-19-46)39(51)54-40(3,4)5/h9-16,22-24,34,50H,8,17-21,25-26H2,1-7H3,(H,41,45)
InChIKeyZDLZNNQVEOMKEY-UHFFFAOYSA-N
XLogP6.01
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate (CID 157021650) is tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is CCCNc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)n2n1.
What is the InChIKey of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZDLZNNQVEOMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N9O5/c1-8-17-41-38-44-37(48(25-28-9-13-31(52-6)14-10-28)26-29-11-15-32(53-7)16-12-29)36-43-24-33(49(36)45-38)34(50)30-22-27(2)35(42-23-30)46-18-20-47(21-19-46)39(51)54-40(3,4)5/h9-16,22-24,34,50H,8,17-21,25-26H2,1-7H3,(H,41,45).
What are the key properties of tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 737.91 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-(propylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157021650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).