tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate

C26H31N5O4 — CID 134535605

IUPACtert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3NC(=O)OC(C)(C)C)nc2)CC1
InChIInChI=1S/C26H31N5O4/c1-26(2,3)35-25(33)29-21-7-5-18(19-9-14-34-17-19)15-23(21)28-24(32)22-8-6-20(16-27-22)31-12-10-30(4)11-13-31/h5-9,14-17H,10-13H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyJWBSFPOIRDWSMA-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 134535605) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID134535605
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nametert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3NC(=O)OC(C)(C)C)nc2)CC1
InChIInChI=1S/C26H31N5O4/c1-26(2,3)35-25(33)29-21-7-5-18(19-9-14-34-17-19)15-23(21)28-24(32)22-8-6-20(16-27-22)31-12-10-30(4)11-13-31/h5-9,14-17H,10-13H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyJWBSFPOIRDWSMA-UHFFFAOYSA-N
XLogP4.69
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate (CID 134535605) is tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccoc4)ccc3NC(=O)OC(C)(C)C)nc2)CC1.
What is the InChIKey of tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is JWBSFPOIRDWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-26(2,3)35-25(33)29-21-7-5-18(19-9-14-34-17-19)15-23(21)28-24(32)22-8-6-20(16-27-22)31-12-10-30(4)11-13-31/h5-9,14-17H,10-13H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 477.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(furan-3-yl)-2-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 134535605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).