2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

C29H32ClN7O2 — CID 54584943

IUPAC2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1
InChIInChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34)
InChIKeyYLXAZKZWRUFTSA-UHFFFAOYSA-N
MW546.08 g/mol
LogP4.12
Rot. Bonds11

About 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 54584943) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID54584943
Molecular FormulaC29H32ClN7O2
Molecular Weight546.08 g/mol
Exact Mass545.23
IUPAC Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1
InChIInChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34)
InChIKeyYLXAZKZWRUFTSA-UHFFFAOYSA-N
XLogP4.12
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.08
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide (CID 54584943) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide is O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1.
What is the InChIKey of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is YLXAZKZWRUFTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h1-8,10-12,14,19H,9,13,15-18,20-22H2,(H,32,33,34).
What are the key properties of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 546.08 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 54584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).