tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate

C40H56N12O8 — CID 123622488

IUPACtert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N
InChIInChI=1S/2C20H28N6O4/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28)
InChIKeyKAVOVCXBOSTCLQ-UHFFFAOYSA-N
MW832.96 g/mol
LogP4.85
Rot. Bonds10

About tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate

tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate (PubChem CID 123622488) has the molecular formula C40H56N12O8 and a molecular weight of 832.96 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate
PubChem CID123622488
Molecular FormulaC40H56N12O8
Molecular Weight832.96 g/mol
Exact Mass832.43
IUPAC Nametert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N
InChIInChI=1S/2C20H28N6O4/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28)
InChIKeyKAVOVCXBOSTCLQ-UHFFFAOYSA-N
XLogP4.85
TPSA269.20 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 54.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate (CID 123622488) is tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1cc(CN2CCOCC2)ccc1N.CC(C)(C)OC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1N.
What is the InChIKey of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate?
The InChIKey is KAVOVCXBOSTCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H28N6O4/c1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-5-4-13(10-14(15)21)12-26-6-8-29-9-7-26;1-20(2,3)30-19(28)24-16-11-22-25-17(16)18(27)23-15-10-13(4-5-14(15)21)12-26-6-8-29-9-7-26/h2*4-5,10-11H,6-9,12,21H2,1-3H3,(H,22,25)(H,23,27)(H,24,28).
What are the key properties of tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate?
tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate has a molecular weight of 832.96 g/mol, XLogP of 4.85, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-amino-4-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate;tert-butyl N-[5-[[2-amino-5-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 123622488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).