tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate

C29H38N8O4 — CID 142524923

IUPACtert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate
SMILES[H]/N=C/c1c(NCC)nc(-c2cccnc2)nc1N(C)CCOc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N8O4/c1-6-32-26-23(16-30)27(36-25(35-26)21-8-7-13-31-18-21)37(5)14-15-40-22-11-9-20(10-12-22)17-33-24(38)19-34-28(39)41-29(2,3)4/h7-13,16,18,30H,6,14-15,17,19H2,1-5H3,(H,33,38)(H,34,39)(H,32,35,36)/b30-16+
InChIKeyDXSZPBABFVXYJZ-OKCVXOCRSA-N
MW562.68 g/mol
LogP3.62
Rot. Bonds13

About tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 142524923) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID142524923
Molecular FormulaC29H38N8O4
Molecular Weight562.68 g/mol
Exact Mass562.30
IUPAC Nametert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate
SMILES[H]/N=C/c1c(NCC)nc(-c2cccnc2)nc1N(C)CCOc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H38N8O4/c1-6-32-26-23(16-30)27(36-25(35-26)21-8-7-13-31-18-21)37(5)14-15-40-22-11-9-20(10-12-22)17-33-24(38)19-34-28(39)41-29(2,3)4/h7-13,16,18,30H,6,14-15,17,19H2,1-5H3,(H,33,38)(H,34,39)(H,32,35,36)/b30-16+
InChIKeyDXSZPBABFVXYJZ-OKCVXOCRSA-N
XLogP3.62
TPSA154.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate (CID 142524923) is tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate is [H]/N=C/c1c(NCC)nc(-c2cccnc2)nc1N(C)CCOc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is DXSZPBABFVXYJZ-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-6-32-26-23(16-30)27(36-25(35-26)21-8-7-13-31-18-21)37(5)14-15-40-22-11-9-20(10-12-22)17-33-24(38)19-34-28(39)41-29(2,3)4/h7-13,16,18,30H,6,14-15,17,19H2,1-5H3,(H,33,38)(H,34,39)(H,32,35,36)/b30-16+.
What are the key properties of tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 562.68 g/mol, XLogP of 3.62, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-[[6-(ethylamino)-5-methanimidoyl-2-pyridin-3-ylpyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 142524923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).