tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate

C27H32ClN5O4 — CID 170715435

IUPACtert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc(NC(=O)Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(C)C)nc3)nc2)ncc1Cl
InChIInChI=1S/C27H32ClN5O4/c1-17(2)33(26(35)37-27(3,4)5)16-20-9-8-19(14-29-20)22-10-7-18(13-30-22)11-25(34)32-24-12-23(36-6)21(28)15-31-24/h7-10,12-15,17H,11,16H2,1-6H3,(H,31,32,34)
InChIKeyGGSSZZZYFBBSHJ-UHFFFAOYSA-N
MW526.04 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 170715435) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate
PubChem CID170715435
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC Nametert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate
SMILESCOc1cc(NC(=O)Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(C)C)nc3)nc2)ncc1Cl
InChIInChI=1S/C27H32ClN5O4/c1-17(2)33(26(35)37-27(3,4)5)16-20-9-8-19(14-29-20)22-10-7-18(13-30-22)11-25(34)32-24-12-23(36-6)21(28)15-31-24/h7-10,12-15,17H,11,16H2,1-6H3,(H,31,32,34)
InChIKeyGGSSZZZYFBBSHJ-UHFFFAOYSA-N
XLogP5.53
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate (CID 170715435) is tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate is COc1cc(NC(=O)Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C(C)C)nc3)nc2)ncc1Cl.
What is the InChIKey of tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is GGSSZZZYFBBSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-17(2)33(26(35)37-27(3,4)5)16-20-9-8-19(14-29-20)22-10-7-18(13-30-22)11-25(34)32-24-12-23(36-6)21(28)15-31-24/h7-10,12-15,17H,11,16H2,1-6H3,(H,31,32,34).
What are the key properties of tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 526.04 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 170715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).