methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

C24H27Cl2FN8O2 — CID 25123823

IUPACmethyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCN1CCN(c2ncc(-c3ncc(Cl)c(NCc4ccc(Cl)cc4F)n3)cn2)CC1
InChIInChI=1S/C24H27Cl2FN8O2/c1-37-24(36)28-5-2-6-34-7-9-35(10-8-34)23-31-13-17(14-32-23)21-30-15-19(26)22(33-21)29-12-16-3-4-18(25)11-20(16)27/h3-4,11,13-15H,2,5-10,12H2,1H3,(H,28,36)(H,29,30,33)
InChIKeyRUDZONFTKBSNBC-UHFFFAOYSA-N
MW549.44 g/mol
LogP3.86
Rot. Bonds9

About methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (PubChem CID 25123823) has the molecular formula C24H27Cl2FN8O2 and a molecular weight of 549.44 g/mol. Its IUPAC name is methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
PubChem CID25123823
Molecular FormulaC24H27Cl2FN8O2
Molecular Weight549.44 g/mol
Exact Mass548.16
IUPAC Namemethyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCN1CCN(c2ncc(-c3ncc(Cl)c(NCc4ccc(Cl)cc4F)n3)cn2)CC1
InChIInChI=1S/C24H27Cl2FN8O2/c1-37-24(36)28-5-2-6-34-7-9-35(10-8-34)23-31-13-17(14-32-23)21-30-15-19(26)22(33-21)29-12-16-3-4-18(25)11-20(16)27/h3-4,11,13-15H,2,5-10,12H2,1H3,(H,28,36)(H,29,30,33)
InChIKeyRUDZONFTKBSNBC-UHFFFAOYSA-N
XLogP3.86
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (CID 25123823) is methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is COC(=O)NCCCN1CCN(c2ncc(-c3ncc(Cl)c(NCc4ccc(Cl)cc4F)n3)cn2)CC1.
What is the InChIKey of methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
The InChIKey is RUDZONFTKBSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN8O2/c1-37-24(36)28-5-2-6-34-7-9-35(10-8-34)23-31-13-17(14-32-23)21-30-15-19(26)22(33-21)29-12-16-3-4-18(25)11-20(16)27/h3-4,11,13-15H,2,5-10,12H2,1H3,(H,28,36)(H,29,30,33).
What are the key properties of methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?
methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate has a molecular weight of 549.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 25123823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).