tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C24H26Cl2N6O2 — CID 58299708

IUPACtert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(Cl)c(-c4ccncc4Cl)cn3)nc2)CC1
InChIInChI=1S/C24H26Cl2N6O2/c1-24(2,3)34-23(33)32-10-8-31(9-11-32)16-4-5-21(28-13-16)30-22-12-19(25)18(14-29-22)17-6-7-27-15-20(17)26/h4-7,12-15H,8-11H2,1-3H3,(H,28,29,30)
InChIKeyFUFVDFPCGIYPQL-UHFFFAOYSA-N
MW501.42 g/mol
LogP5.65
Rot. Bonds4

About tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58299708) has the molecular formula C24H26Cl2N6O2 and a molecular weight of 501.42 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58299708
Molecular FormulaC24H26Cl2N6O2
Molecular Weight501.42 g/mol
Exact Mass500.15
IUPAC Nametert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(Cl)c(-c4ccncc4Cl)cn3)nc2)CC1
InChIInChI=1S/C24H26Cl2N6O2/c1-24(2,3)34-23(33)32-10-8-31(9-11-32)16-4-5-21(28-13-16)30-22-12-19(25)18(14-29-22)17-6-7-27-15-20(17)26/h4-7,12-15H,8-11H2,1-3H3,(H,28,29,30)
InChIKeyFUFVDFPCGIYPQL-UHFFFAOYSA-N
XLogP5.65
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58299708) is tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(Cl)c(-c4ccncc4Cl)cn3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FUFVDFPCGIYPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O2/c1-24(2,3)34-23(33)32-10-8-31(9-11-32)16-4-5-21(28-13-16)30-22-12-19(25)18(14-29-22)17-6-7-27-15-20(17)26/h4-7,12-15H,8-11H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 501.42 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-chloro-5-(3-chloro-4-pyridinyl)-2-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58299708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).