4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide

C23H25ClFN7O2 — CID 59013744

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide
SMILESCCc1ccc(F)c(NC(=O)N2CCN(c3nc(Cl)ccc3OCc3ccnc(N)n3)CC2)c1
InChIInChI=1S/C23H25ClFN7O2/c1-2-15-3-4-17(25)18(13-15)29-23(33)32-11-9-31(10-12-32)21-19(5-6-20(24)30-21)34-14-16-7-8-27-22(26)28-16/h3-8,13H,2,9-12,14H2,1H3,(H,29,33)(H2,26,27,28)
InChIKeySVRPDQSVVNTBSG-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.74
Rot. Bonds6

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 59013744) has the molecular formula C23H25ClFN7O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide
PubChem CID59013744
Molecular FormulaC23H25ClFN7O2
Molecular Weight485.95 g/mol
Exact Mass485.17
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide
SMILESCCc1ccc(F)c(NC(=O)N2CCN(c3nc(Cl)ccc3OCc3ccnc(N)n3)CC2)c1
InChIInChI=1S/C23H25ClFN7O2/c1-2-15-3-4-17(25)18(13-15)29-23(33)32-11-9-31(10-12-32)21-19(5-6-20(24)30-21)34-14-16-7-8-27-22(26)28-16/h3-8,13H,2,9-12,14H2,1H3,(H,29,33)(H2,26,27,28)
InChIKeySVRPDQSVVNTBSG-UHFFFAOYSA-N
XLogP3.74
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide (CID 59013744) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide is CCc1ccc(F)c(NC(=O)N2CCN(c3nc(Cl)ccc3OCc3ccnc(N)n3)CC2)c1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is SVRPDQSVVNTBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O2/c1-2-15-3-4-17(25)18(13-15)29-23(33)32-11-9-31(10-12-32)21-19(5-6-20(24)30-21)34-14-16-7-8-27-22(26)28-16/h3-8,13H,2,9-12,14H2,1H3,(H,29,33)(H2,26,27,28).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59013744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).