ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H33Cl2N7O3 — CID 126542671

IUPACethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(-c3ccc(N4CCN(C(=O)Nc5c(Cl)cccc5Cl)CC4)cc3)n2)CC1
InChIInChI=1S/C29H33Cl2N7O3/c1-2-41-29(40)38-14-11-21(12-15-38)33-27-32-13-10-25(34-27)20-6-8-22(9-7-20)36-16-18-37(19-17-36)28(39)35-26-23(30)4-3-5-24(26)31/h3-10,13,21H,2,11-12,14-19H2,1H3,(H,35,39)(H,32,33,34)
InChIKeyPWWHNJXHSSCLOK-UHFFFAOYSA-N
MW598.54 g/mol
LogP5.84
Rot. Bonds6

About ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 126542671) has the molecular formula C29H33Cl2N7O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID126542671
Molecular FormulaC29H33Cl2N7O3
Molecular Weight598.54 g/mol
Exact Mass597.20
IUPAC Nameethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(-c3ccc(N4CCN(C(=O)Nc5c(Cl)cccc5Cl)CC4)cc3)n2)CC1
InChIInChI=1S/C29H33Cl2N7O3/c1-2-41-29(40)38-14-11-21(12-15-38)33-27-32-13-10-25(34-27)20-6-8-22(9-7-20)36-16-18-37(19-17-36)28(39)35-26-23(30)4-3-5-24(26)31/h3-10,13,21H,2,11-12,14-19H2,1H3,(H,35,39)(H,32,33,34)
InChIKeyPWWHNJXHSSCLOK-UHFFFAOYSA-N
XLogP5.84
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 126542671) is ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(-c3ccc(N4CCN(C(=O)Nc5c(Cl)cccc5Cl)CC4)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is PWWHNJXHSSCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3/c1-2-41-29(40)38-14-11-21(12-15-38)33-27-32-13-10-25(34-27)20-6-8-22(9-7-20)36-16-18-37(19-17-36)28(39)35-26-23(30)4-3-5-24(26)31/h3-10,13,21H,2,11-12,14-19H2,1H3,(H,35,39)(H,32,33,34).
What are the key properties of ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 598.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126542671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).